Cs
传统材料 TRAMP-ID: mp-1012110 · Space group: Pbcm (#57)
Basic Information
Formula
Cs
MP-ID
mp-1012110
Elements
1
Sites
4
Density
1.7677
g/cm³
Volume
499.39
ų
Cell a
5.4771
Å
Cell b
9.2071
Å
Cell c
9.9029
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 17.91 | 4.9514 | 3.0 | (0,0,2) |
| 18.51 | 4.7929 | 42.1 | (1,0,1) |
| 19.28 | 4.6035 | 49.8 | (0,2,0) |
| 20.36 | 4.3608 | 83.1 | (0,1,2) |
| 20.90 | 4.2514 | 100.0 | (1,1,1) |
| 26.44 | 3.3715 | 2.3 | (0,2,2) |
| 26.85 | 3.3201 | 34.2 | (1,2,1) |
| 31.65 | 2.8272 | 23.3 | (1,0,3) |
| 32.70 | 2.7386 | 12.8 | (2,0,0) |
| 33.15 | 2.7027 | 9.4 | (1,1,3) |
| 34.38 | 2.6086 | 21.9 | (0,3,2) |
| 34.71 | 2.5846 | 27.2 | (1,3,1) |
| 36.29 | 2.4757 | 8.0 | (0,0,4) |
| 37.33 | 2.4092 | 29.5 | (1,2,3) |
| 37.62 | 2.3908 | 3.4 | (0,1,4) |
| 38.24 | 2.3536 | 16.5 | (2,2,0) |
| 38.83 | 2.3192 | 30.0 | (2,1,2) |
| 39.14 | 2.3018 | 8.0 | (0,4,0) |
| 41.41 | 2.1804 | 11.0 | (0,2,4) |
| 42.53 | 2.1257 | 1.2 | (2,2,2) |
| 43.52 | 2.0794 | 4.3 | (1,3,3) |
| 43.62 | 2.0749 | 9.0 | (1,4,1) |
| 47.17 | 1.9269 | 1.8 | (0,3,4) |
| 48.18 | 1.8888 | 16.0 | (2,3,2) |
Energy Properties
Formation Energy/atom
0.02437
eV/atom
Energy/atom
-25.08408
eV/atom
Energy above Hull
0.0244
eV/atom
Uncorrected Energy
-25.0841
eV/atom
Volume/atom
124.85
ų
c/a Ratio
1.8080
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2701
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000540
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cs · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.557
Family
Pure Metal
Matrix Element
Cs · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1012110
Reference Citation
The crystal structure and related material properties of Cs were obtained from the Materials Project database (MP-ID: mp-1012110, 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_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47713187
_cell_length_b 9.20708993
_cell_length_c 9.90287917
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_chemical_formula_sum Cs4
_cell_volume 499.38680435
_cell_formula_units_Z 4
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 0.73536810 0.75000000 0.39301376 1.0
Cs Cs1 1 0.26463190 0.25000000 0.60698624 1.0
Cs Cs2 1 0.73536810 0.25000000 0.10698624 1.0
Cs Cs3 1 0.26463190 0.75000000 0.89301376 1.0
