Cs
传统材料 TRAMP-ID: mp-1007976 · Space group: Pnma (#62)
Basic Information
Formula
Cs
MP-ID
mp-1007976
Elements
1
Sites
4
Density
1.8988
g/cm³
Volume
464.93
ų
Cell a
5.4440
Å
Cell b
8.2377
Å
Cell c
10.3672
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
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 |
|---|---|---|---|
| 18.41 | 4.8199 | 16.2 | (1,0,1) |
| 19.55 | 4.5418 | 78.5 | (1,1,0) |
| 20.24 | 4.3873 | 100.0 | (0,1,2) |
| 21.36 | 4.1601 | 27.2 | (1,1,1) |
| 21.58 | 4.1189 | 43.3 | (0,2,0) |
| 23.70 | 3.7540 | 49.0 | (1,0,2) |
| 28.51 | 3.1313 | 11.2 | (1,2,1) |
| 30.64 | 2.9176 | 6.3 | (1,0,3) |
| 32.26 | 2.7745 | 44.2 | (1,2,2) |
| 32.56 | 2.7502 | 6.4 | (1,1,3) |
| 32.91 | 2.7220 | 2.8 | (2,0,0) |
| 34.05 | 2.6328 | 11.8 | (2,0,1) |
| 34.61 | 2.5918 | 12.4 | (0,0,4) |
| 35.81 | 2.5078 | 17.3 | (2,1,1) |
| 36.65 | 2.4517 | 15.7 | (1,3,0) |
| 37.05 | 2.4265 | 21.0 | (0,3,2) |
| 37.70 | 2.3859 | 6.2 | (1,3,1) |
| 37.79 | 2.3808 | 7.1 | (1,2,3) |
| 38.94 | 2.3130 | 6.9 | (2,1,2) |
| 39.69 | 2.2709 | 3.3 | (2,2,0) |
| 40.05 | 2.2511 | 23.6 | (1,1,4) |
| 40.67 | 2.2183 | 14.3 | (2,2,1) |
| 41.15 | 2.1936 | 15.2 | (0,2,4) |
| 42.27 | 2.1383 | 4.4 | (2,0,3) |
Energy Properties
Formation Energy/atom
0.05492
eV/atom
Energy/atom
-25.05354
eV/atom
Energy above Hull
0.0549
eV/atom
Uncorrected Energy
-0.8405
eV/atom
Volume/atom
116.23
ų
c/a Ratio
1.9044
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0342
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000070
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
0.536
Family
Pure Metal
Matrix Element
Cs · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1007976
Reference Citation
The crystal structure and related material properties of Cs were obtained from the Materials Project database (MP-ID: mp-1007976, 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 5.44396400
_cell_length_b 8.23774100
_cell_length_c 10.36718500
_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 464.92642028
_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 0.83923100 0.75000000 0.86811300 1.0
Cs Cs1 1 0.66076900 0.75000000 0.36811300 1.0
Cs Cs2 1 0.16076900 0.25000000 0.13188700 1.0
Cs Cs3 1 0.33923100 0.25000000 0.63188700 1.0
