CaSe
弹性数据 ELAMP-ID: mp-1008223 · Space group: F-43m (#216)
Basic Information
Formula
CaSe
MP-ID
mp-1008223
Elements
2
Sites
2
Density
2.7502
g/cm³
Volume
71.87
ų
Cell a
4.6669
Å
Cell b
4.6669
Å
Cell c
4.6669
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.34 | 3.8105 | 100.0 | (1,1,1) |
| 27.02 | 3.3000 | 8.5 | (1,1,0) |
| 38.58 | 2.3335 | 70.8 | (2,1,1) |
| 45.59 | 1.9900 | 47.5 | (2,2,1) |
| 47.74 | 1.9053 | 2.6 | (2,2,2) |
| 55.71 | 1.6500 | 11.6 | (2,2,0) |
| 61.21 | 1.5141 | 19.1 | (3,2,2) |
| 62.98 | 1.4758 | 3.6 | (3,2,1) |
| 69.81 | 1.3472 | 22.9 | (3,3,2) |
| 74.74 | 1.2702 | 14.0 | (3,3,3) |
| 82.71 | 1.1667 | 7.2 | (4,2,2) |
| 87.42 | 1.1156 | 14.3 | (4,3,2) |
| 88.99 | 1.1000 | 2.0 | (4,1,1) |
Energy Properties
Formation Energy/atom
-2.05793
eV/atom
Energy/atom
-12.73286
eV/atom
Energy above Hull
0.2580
eV/atom
Uncorrected Energy
-4.5151
eV/atom
Volume/atom
35.94
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
3.156
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
32.551
GPa
GVRH
6.014
GPa
Young's Modulus E
16.995
GPa
Poisson Ratio ν
0.413
Pugh Ratio K/G
5.413
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
2.569
Lame λ
28.542
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.5690
Homogeneous Poisson ν
0.4130
Debye Temperature
217.4
K
Sound Velocity
1,677.0
m/s
Homogeneity
0.4130
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008223
Reference Citation
The crystal structure and related material properties of CaSe were obtained from the Materials Project database (MP-ID: mp-1008223, 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_CaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66690476
_cell_length_b 4.66690476
_cell_length_c 4.66690476
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSe
_chemical_formula_sum 'Ca1 Se1'
_cell_volume 71.87400000
_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
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Se Se1 1 0.25000000 0.25000000 0.25000000 1.0
