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La7Ni16

Traditional Materials TRA

MP-ID: mp-582055 · Space group: I-42m (#121)

Basic Information

Formula
La7Ni16
MP-ID
mp-582055
Elements
2
Sites
23
Density
8.3742
g/cm³
Volume
379.02
ų
Cell a
7.2664
Å
Cell b
7.2664
Å
Cell c
8.8283
Å
α Angle
114.31
°
β Angle
114.31
°
γ Angle
90.00
°
Space Group
I-42m
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.66 6.4835 1.5 (1,0,-1)
17.26 5.1382 3.8 (1,1,-1)
17.26 5.1381 3.8 (1,-1,0)
21.26 4.1784 3.8 (1,1,-2)
21.27 4.1781 3.8 (1,-1,1)
21.27 4.1781 3.8 (1,-1,-1)
21.27 4.1779 3.8 (1,1,0)
22.24 3.9968 14.8 (1,0,-2)
22.24 3.9965 14.9 (1,0,1)
27.51 3.2418 17.4 (2,0,-2)
27.52 3.2415 8.7 (2,0,0)
27.52 3.2415 8.7 (0,2,0)
28.15 3.1696 13.1 (2,1,-2)
28.15 3.1696 13.1 (1,2,-2)
28.15 3.1695 26.4 (2,-1,-1)
28.16 3.1694 26.2 (2,-1,0)
28.16 3.1694 26.3 (2,1,-1)
30.38 2.9426 11.5 (1,1,-3)
30.38 2.9424 22.9 (1,-1,2)
30.38 2.9422 11.5 (1,1,1)
33.33 2.6886 27.1 (2,1,-3)
33.33 2.6885 27.0 (2,-1,-2)
33.33 2.6884 13.6 (2,-1,1)
33.33 2.6884 13.6 (1,-2,-1)
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Energy Properties

Formation Energy/atom
-0.34517
eV/atom
Energy/atom
-5.86840
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.6720
eV/atom
Volume/atom
16.48
ų
c/a Ratio
1.2149

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.696
Element Family
N/A
Solute Fraction
0.304
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.885
Family
Ni-based Alloy
Matrix Element
Ni · 0.696

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-582055
Reference Citation

The crystal structure and related material properties of La7Ni16 were obtained from the Materials Project database (MP-ID: mp-582055, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_La7Ni16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26642357
_cell_length_b   7.26642222
_cell_length_c   8.82826744
_cell_angle_alpha   114.30621943
_cell_angle_beta   114.30621453
_cell_angle_gamma   89.99954835
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La7Ni16
_chemical_formula_sum   'La7 Ni16'
_cell_volume   379.02459432
_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  0.59331086  0.20131084  0.79443783  1.0
  La  La1  1  0.20131084  0.59331086  0.79443783  1.0
  La  La2  1  0.40698047  0.40698047  0.20571618  1.0
  La  La3  1  0.24996106  0.75014486  0.50000381  1.0
  La  La4  1  0.00003346  0.00003346  -0.00003499  1.0
  La  La5  1  0.79887027  0.79887027  0.20552230  1.0
  La  La6  1  0.75014486  0.24996106  0.50000381  1.0
  Ni  Ni7  1  0.93340174  0.93340174  0.63048054  1.0
  Ni  Ni8  1  0.18243635  0.69696362  0.13113859  1.0
  Ni  Ni9  1  0.43366374  0.94794988  0.13112784  1.0
  Ni  Ni10  1  0.69653475  0.69653475  0.62969352  1.0
  Ni  Ni11  1  0.81691477  0.56590175  0.86854991  1.0
  Ni  Ni12  1  0.43934621  0.43934621  0.60220602  1.0
  Ni  Ni13  1  0.30322865  0.06678774  0.36999303  1.0
  Ni  Ni14  1  0.56590175  0.81691477  0.86854991  1.0
  Ni  Ni15  1  0.56065987  0.83693165  0.39745085  1.0
  Ni  Ni16  1  0.16317832  0.16317832  0.60273579  1.0
  Ni  Ni17  1  0.06678774  0.30322865  0.36999303  1.0
  Ni  Ni18  1  0.30329585  0.05219330  0.86913896  1.0
  Ni  Ni19  1  0.05219330  0.30329585  0.86913896  1.0
  Ni  Ni20  1  0.69696362  0.18243635  0.13113859  1.0
  Ni  Ni21  1  0.83693165  0.56065987  0.39745085  1.0
  Ni  Ni22  1  0.94794988  0.43366374  0.13112784  1.0
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