CuBSe2
弹性数据 ELAMP-ID: mp-983565 · Space group: I-42d (#122)
Basic Information
Formula
CuBSe2
MP-ID
mp-983565
Elements
3
Sites
8
Density
5.7090
g/cm³
Volume
135.12
ų
Cell a
6.1123
Å
Cell b
6.1123
Å
Cell c
6.1123
Å
α Angle
128.76
°
β Angle
128.76
°
γ Angle
75.39
°
Space Group
I-42d
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 19.13 | 4.6384 | 3.7 | (1,0,-1) |
| 30.22 | 2.9574 | 100.0 | (2,0,-1) |
| 32.53 | 2.7525 | 12.2 | (2,1,-2) |
| 33.92 | 2.6429 | 5.8 | (1,-1,1) |
| 37.18 | 2.4182 | 3.2 | (2,2,-2) |
| 39.23 | 2.2963 | 21.0 | (2,-1,-1) |
| 47.71 | 1.9064 | 4.4 | (3,0,-2) |
| 48.73 | 1.8688 | 19.1 | (2,-2,0) |
| 50.22 | 1.8167 | 3.5 | (3,2,-3) |
| 51.20 | 1.7841 | 37.1 | (3,1,-3) |
| 52.81 | 1.7334 | 7.5 | (2,-1,-2) |
| 58.42 | 1.5798 | 22.0 | (3,-1,-2) |
| 61.99 | 1.4971 | 1.9 | (4,1,-3) |
| 62.77 | 1.4803 | 11.6 | (3,3,-4) |
| 62.85 | 1.4787 | 1.4 | (4,0,-2) |
| 64.26 | 1.4495 | 1.7 | (3,-2,-1) |
| 70.57 | 1.3345 | 7.1 | (4,-1,-2) |
| 71.38 | 1.3214 | 4.7 | (2,-2,2) |
| 74.69 | 1.2709 | 2.8 | (3,-2,-2) |
| 79.23 | 1.2091 | 2.8 | (4,4,-4) |
| 79.43 | 1.2065 | 3.2 | (4,-2,-1) |
| 80.52 | 1.1929 | 2.4 | (4,3,-5) |
| 80.65 | 1.1913 | 3.8 | (4,-1,-3) |
| 82.57 | 1.1684 | 4.6 | (5,0,-3) |
Energy Properties
Formation Energy/atom
-0.18641
eV/atom
Energy/atom
-11.89048
eV/atom
Energy above Hull
0.0054
eV/atom
Uncorrected Energy
-11.8905
eV/atom
Volume/atom
16.89
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
1.487
eV
Direct Gap
Yes
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
KVRH
86.186
GPa
GVRH
49.340
GPa
Young's Modulus E
124.300
GPa
Poisson Ratio ν
0.260
Pugh Ratio K/G
1.747
Vickers Hardness Est.
7.189
GPa
Ductility
Ductile
Anisotropy
0.553
Lame λ
53.293
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.250
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5530
Homogeneous Poisson ν
0.2600
Debye Temperature
554.1
K
Sound Velocity
3,267.5
m/s
Homogeneity
0.2600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-983565
Reference Citation
The crystal structure and related material properties of CuBSe2 were obtained from the Materials Project database (MP-ID: mp-983565, 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_CuBSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11224893
_cell_length_b 6.11224893
_cell_length_c 6.11224893
_cell_angle_alpha 128.76131311
_cell_angle_beta 128.76131311
_cell_angle_gamma 75.39493534
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBSe2
_chemical_formula_sum 'Cu2 B2 Se4'
_cell_volume 135.12284595
_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
Cu Cu0 1 -0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1.0
B B2 1 0.50000000 0.50000000 0.00000000 1.0
B B3 1 0.25000000 0.75000000 0.50000000 1.0
Se Se4 1 0.87500000 0.82880431 0.45380431 1.0
Se Se5 1 0.37500000 0.42119569 0.54619569 1.0
Se Se6 1 0.17119569 0.62500000 0.04619569 1.0
Se Se7 1 0.57880431 0.12500000 0.95380431 1.0
