BaCuSeF
Elasticity Data ELAMP-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
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 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) |
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
3D Crystal Structure Rendering
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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
