La39Se56
Traditional Materials TRAMP-ID: mp-684726 · Space group: P1 (#1)
Basic Information
Formula
La39Se56
MP-ID
mp-684726
Elements
2
Sites
95
Density
6.1959
g/cm³
Volume
2,636.94
ų
Cell a
7.8835
Å
Cell b
7.8865
Å
Cell c
55.1062
Å
α Angle
109.35
°
β Angle
109.68
°
γ Angle
109.40
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 1.96 | 44.9653 | 100.0 | (0,0,1) |
| 5.90 | 14.9884 | 1.3 | (0,0,3) |
| 11.81 | 7.4942 | 2.3 | (0,0,6) |
| 12.86 | 6.8819 | 3.1 | (0,1,-1) |
| 12.87 | 6.8761 | 2.7 | (1,0,-6) |
| 12.89 | 6.8676 | 2.1 | (1,0,-1) |
| 12.89 | 6.8663 | 2.2 | (0,1,-6) |
| 13.74 | 6.4465 | 4.8 | (0,1,0) |
| 13.75 | 6.4406 | 4.8 | (1,0,-7) |
| 13.76 | 6.4351 | 3.5 | (1,-1,0) |
| 13.77 | 6.4308 | 3.5 | (1,0,0) |
| 13.78 | 6.4285 | 3.5 | (0,1,-7) |
| 13.79 | 6.4236 | 3.4 | (0,0,7) |
| 13.89 | 6.3740 | 2.1 | (1,-1,-1) |
| 13.91 | 6.3663 | 2.0 | (1,-1,1) |
| 14.82 | 5.9761 | 2.3 | (0,1,1) |
| 14.84 | 5.9705 | 2.9 | (1,0,-8) |
| 14.86 | 5.9604 | 2.0 | (1,0,1) |
| 14.87 | 5.9577 | 1.9 | (0,1,-8) |
| 15.77 | 5.6207 | 1.9 | (0,0,8) |
| 18.13 | 4.8926 | 1.2 | (1,-1,-6) |
| 19.48 | 4.5565 | 2.3 | (1,1,-7) |
| 19.48 | 4.5561 | 2.4 | (1,-1,-7) |
| 19.57 | 4.5365 | 1.9 | (1,-1,7) |
Energy Properties
Formation Energy/atom
-2.31887
eV/atom
Energy/atom
-22.96617
eV/atom
Energy above Hull
0.0152
eV/atom
Uncorrected Energy
-6.0983
eV/atom
Volume/atom
27.76
ų
c/a Ratio
-
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.1375
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000430
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.589
Element Family
N/A
Solute Fraction
0.411
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.651
Family
Binary Alloy
Matrix Element
Se · 0.589
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-684726
Reference Citation
The crystal structure and related material properties of La39Se56 were obtained from the Materials Project database (MP-ID: mp-684726, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_La39Se56
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88348528
_cell_length_b 7.88648989
_cell_length_c 55.10618151
_cell_angle_alpha 109.34806974
_cell_angle_beta 109.68223318
_cell_angle_gamma 109.39775146
_symmetry_Int_Tables_number 1
_chemical_formula_structural La39Se56
_chemical_formula_sum 'La39 Se56'
_cell_volume 2636.93878106
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.13022137 0.75209567 0.98285859 1.0
La La1 1 0.12241000 0.74781804 0.83880334 1.0
La La2 1 0.24898076 0.62355779 0.91013420 1.0
La La3 1 0.37563989 0.25118368 0.94648670 1.0
La La4 1 0.24945408 0.62532752 0.76791826 1.0
La La5 1 0.12666744 0.75082015 0.69684187 1.0
La La6 1 0.62398416 0.37414737 0.89217349 1.0
La La7 1 0.37430386 0.24976457 0.80349303 1.0
La La8 1 0.74738157 0.87027435 0.87401209 1.0
La La9 1 0.12196386 0.74951568 0.55264090 1.0
La La10 1 0.87689128 0.12619594 0.96445806 1.0
La La11 1 0.25237807 0.63013018 0.62607880 1.0
La La12 1 0.75075361 0.87596125 0.73259304 1.0
La La13 1 0.37570369 0.25070142 0.66115480 1.0
La La14 1 0.62465328 0.37481245 0.75018620 1.0
La La15 1 0.87406665 0.12495876 0.82109830 1.0
La La16 1 0.23738676 0.61448659 0.47799885 1.0
La La17 1 0.36772882 0.24855823 0.51604582 1.0
La La18 1 0.75197008 0.87737477 0.58959214 1.0
La La19 1 0.62856755 0.37702941 0.60758013 1.0
La La20 1 0.87972728 0.12885546 0.67912379 1.0
La La21 1 0.23532876 0.61995448 0.33819010 1.0
La La22 1 0.73722391 0.85510399 0.44155260 1.0
La La23 1 0.36053067 0.24280715 0.37213016 1.0
La La24 1 0.60767917 0.34882238 0.46098328 1.0
La La25 1 0.87586781 0.12403439 0.53531196 1.0
La La26 1 0.24380426 0.63376899 0.19782359 1.0
La La27 1 0.74662280 0.86904047 0.30133310 1.0
La La28 1 0.37816569 0.25013794 0.23280193 1.0
La La29 1 0.62339662 0.36282470 0.32118032 1.0
La La30 1 0.87910652 0.12681262 0.39184403 1.0
La La31 1 0.25165812 0.64069795 0.05771427 1.0
La La32 1 0.75247852 0.88058401 0.16120946 1.0
La La33 1 0.39150802 0.25774348 0.09312764 1.0
La La34 1 0.62694998 0.36917282 0.18027712 1.0
La La35 1 0.88599768 0.13626870 0.25127114 1.0
La La36 1 0.75453863 0.88418595 0.01906908 1.0
La La37 1 0.63902745 0.38623573 0.03875177 1.0
La La38 1 0.89299526 0.14000982 0.11060570 1.0
Se Se39 1 0.99934954 0.85036448 0.92847145 1.0
Se Se40 1 0.99888761 0.35013381 0.92843233 1.0
Se Se41 1 0.49864665 0.00081716 0.97773958 1.0
Se Se42 1 0.00011571 0.84886731 0.78579524 1.0
Se Se43 1 0.15062562 0.15102205 0.87884720 1.0
Se Se44 1 0.00028174 0.34883460 0.78575178 1.0
Se Se45 1 0.34904289 0.50069866 0.85735039 1.0
Se Se46 1 0.64747211 0.64784540 0.94934380 1.0
Se Se47 1 0.99905638 0.84884776 0.64289615 1.0
Se Se48 1 0.99976411 0.34837077 0.64278124 1.0
Se Se49 1 0.15039247 0.15035414 0.73582171 1.0
Se Se50 1 0.50071282 0.00042036 0.90699936 1.0
Se Se51 1 0.34876638 0.50015147 0.71419912 1.0
Se Se52 1 0.65140253 0.65116484 0.80742689 1.0
Se Se53 1 0.50026968 0.00037144 0.83570117 1.0
Se Se54 1 0.00431697 0.85776855 0.50115520 1.0
Se Se55 1 0.84901332 0.49990911 0.85726443 1.0
Se Se56 1 0.49919266 0.99923731 0.76409006 1.0
Se Se57 1 0.15365254 0.15336024 0.59356393 1.0
Se Se58 1 0.00381397 0.35916950 0.50125354 1.0
Se Se59 1 0.35424991 0.50144296 0.57188230 1.0
Se Se60 1 0.65082344 0.65063568 0.66429281 1.0
Se Se61 1 0.49918888 0.99984727 0.69261732 1.0
Se Se62 1 0.99619745 0.85471535 0.35600954 1.0
Se Se63 1 0.84830023 0.49908896 0.71417875 1.0
Se Se64 1 0.50022269 0.00012243 0.62154505 1.0
Se Se65 1 0.15846206 0.16482393 0.45283667 1.0
Se Se66 1 0.00132356 0.34383809 0.35738343 1.0
Se Se67 1 0.35889902 0.49822796 0.42966438 1.0
Se Se68 1 0.50386942 0.00401502 0.55146289 1.0
Se Se69 1 0.65673891 0.65869209 0.52294183 1.0
Se Se70 1 0.99367617 0.85175428 0.21243919 1.0
Se Se71 1 0.85467738 0.50170298 0.57198922 1.0
Se Se72 1 0.51292166 0.00915167 0.48172258 1.0
Se Se73 1 0.15552173 0.15799073 0.30810703 1.0
Se Se74 1 0.99960366 0.34155781 0.21363976 1.0
Se Se75 1 0.35976726 0.49426311 0.28650543 1.0
Se Se76 1 0.50386839 0.00221095 0.40721899 1.0
Se Se77 1 0.63648108 0.64761834 0.37771791 1.0
Se Se78 1 0.99318980 0.85180686 0.06953461 1.0
Se Se79 1 0.84638995 0.50214782 0.42975104 1.0
Se Se80 1 0.14889052 0.15213052 0.16430177 1.0
Se Se81 1 0.50831309 0.00414680 0.33808005 1.0
Se Se82 1 0.99446477 0.33555587 0.06948338 1.0
Se Se83 1 0.35708013 0.49267736 0.14307440 1.0
Se Se84 1 0.50289002 0.00143381 0.26363389 1.0
Se Se85 1 0.63277416 0.64323553 0.23396994 1.0
Se Se86 1 0.84260858 0.49844751 0.28585770 1.0
Se Se87 1 0.50918111 0.00421602 0.19450884 1.0
Se Se88 1 0.14428625 0.14111453 0.01925171 1.0
Se Se89 1 0.35195960 0.49709520 0.99943868 1.0
Se Se90 1 0.50072596 0.99846043 0.11969040 1.0
Se Se91 1 0.63260222 0.63903672 0.09076653 1.0
Se Se92 1 0.84153229 0.49553125 0.14213536 1.0
Se Se93 1 0.49503032 0.99577766 0.04841717 1.0
Se Se94 1 0.84979872 0.49600273 0.99904420 1.0
