CsH
Elasticity Data ELAMP-ID: mp-632319 · Space group: Pm-3m (#221)
Basic Information
Formula
CsH
MP-ID
mp-632319
Elements
2
Sites
2
Density
3.9942
g/cm³
Volume
55.67
ų
Cell a
3.8184
Å
Cell b
3.8184
Å
Cell c
3.8184
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.30 | 3.8184 | 100.0 | (1,0,0) |
| 33.18 | 2.7000 | 84.4 | (1,1,0) |
| 40.94 | 2.2046 | 29.9 | (1,1,1) |
| 47.63 | 1.9092 | 14.9 | (2,0,0) |
| 53.67 | 1.7076 | 40.6 | (2,1,0) |
| 59.28 | 1.5589 | 31.0 | (2,1,1) |
| 69.65 | 1.3500 | 9.6 | (2,2,0) |
| 74.56 | 1.2728 | 19.6 | (2,2,1) |
| 79.35 | 1.2075 | 13.5 | (3,1,0) |
| 84.07 | 1.1513 | 11.6 | (3,1,1) |
| 88.76 | 1.1023 | 3.5 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.23150
eV/atom
Energy/atom
-14.51328
eV/atom
Energy above Hull
0.0161
eV/atom
Uncorrected Energy
-14.5133
eV/atom
Volume/atom
27.84
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
2.569
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
KVRH
11.732
GPa
GVRH
7.858
GPa
Young's Modulus E
19.271
GPa
Poisson Ratio ν
0.226
Pugh Ratio K/G
1.493
Vickers Hardness Est.
1.180
GPa
Ductility
Ductile
Anisotropy
4.490
Lame λ
6.493
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cs · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.4900
Homogeneous Poisson ν
0.2260
Homogeneity
0.2260
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-632319
Reference Citation
The crystal structure and related material properties of CsH were obtained from the Materials Project database (MP-ID: mp-632319, 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_CsH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81840854
_cell_length_b 3.81840854
_cell_length_c 3.81840854
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsH
_chemical_formula_sum 'Cs1 H1'
_cell_volume 55.67332736
_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
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
H H1 1 0.50000000 0.50000000 0.50000000 1.0
