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BaCuSeF

Elasticity Data ELA

MP-ID: mp-9195 · Space group: P4/nmm (#129)

Basic Information

Formula
BaCuSeF
MP-ID
mp-9195
Elements
4
Sites
8
Density
5.9046
g/cm³
Volume
168.08
ų
Cell a
4.2635
Å
Cell b
4.2635
Å
Cell c
9.2466
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.57 9.2466 9.8 (0,0,1)
22.97 3.8718 12.9 (1,0,1)
28.48 3.1343 100.0 (1,0,2)
28.97 3.0822 7.5 (0,0,3)
29.63 3.0148 19.5 (1,1,0)
31.21 2.8663 9.6 (1,1,1)
35.55 2.5253 58.0 (1,1,2)
35.95 2.4978 2.2 (1,0,3)
42.40 2.1318 44.1 (2,0,0)
43.57 2.0773 1.1 (2,0,1)
44.59 2.0322 24.8 (1,0,4)
48.77 1.8674 3.5 (2,1,1)
49.70 1.8344 24.2 (1,1,4)
51.87 1.7627 36.8 (2,1,2)
52.17 1.7533 5.9 (2,0,3)
56.77 1.6215 1.1 (2,1,3)
58.56 1.5764 6.7 (1,1,5)
60.03 1.5411 6.8 (0,0,6)
61.52 1.5074 14.0 (2,2,0)
63.22 1.4709 17.5 (2,1,4)
68.36 1.3722 3.1 (1,1,6)
69.15 1.3584 7.8 (3,0,2)
69.40 1.3541 2.5 (2,2,3)
69.75 1.3483 3.8 (3,1,0)
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Energy Properties

Formation Energy/atom
-2.12002
eV/atom
Energy/atom
-4.97719
eV/atom
Energy above Hull
0.1123
eV/atom
Uncorrected Energy
-4.8617
eV/atom
Volume/atom
21.01
ų
c/a Ratio
2.1688

Electronic Properties

Metallic
Non-metal
Band Gap
1.427
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
52.129
GPa
GVRH
13.895
GPa
Young's Modulus E
38.284
GPa
Poisson Ratio ν
0.378
Pugh Ratio K/G
3.752
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
2.548
Lame λ
42.866
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.250
Element Family
Alkali-AlkEarth
Solute Fraction
0.750
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.5480
Homogeneous Poisson ν
0.3780
Debye Temperature
312.9
K
Sound Velocity
1,731.2
m/s
Homogeneity
0.3780

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9195
Reference Citation

The crystal structure and related material properties of BaCuSeF were obtained from the Materials Project database (MP-ID: mp-9195, 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_BaCuSeF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26353300
_cell_length_b   4.26353300
_cell_length_c   9.24654700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuSeF
_chemical_formula_sum   'Ba2 Cu2 Se2 F2'
_cell_volume   168.08108354
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.00000000  0.50000000  0.67242300  1.0
  Ba  Ba1  1  0.50000000  0.00000000  0.32757700  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se4  1  0.00000000  0.50000000  0.15115500  1.0
  Se  Se5  1  0.50000000  0.00000000  0.84884500  1.0
  F  F6  1  0.00000000  0.00000000  0.50000000  1.0
  F  F7  1  0.50000000  0.50000000  0.50000000  1.0
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