Cs2Se
传统材料 TRAMP-ID: mp-1011730 · Space group: Pmma (#51)
Basic Information
Formula
Cs2Se
MP-ID
mp-1011730
Elements
2
Sites
6
Density
3.8371
g/cm³
Volume
298.41
ų
Cell a
4.9838
Å
Cell b
6.4884
Å
Cell c
9.2282
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmma
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 |
|---|---|---|---|
| 9.58 | 9.2282 | 4.4 | (0,0,1) |
| 16.70 | 5.3077 | 9.5 | (0,1,1) |
| 17.80 | 4.9838 | 8.7 | (1,0,0) |
| 19.24 | 4.6141 | 1.9 | (0,0,2) |
| 20.25 | 4.3851 | 82.6 | (1,0,1) |
| 23.66 | 3.7603 | 3.9 | (0,1,2) |
| 24.50 | 3.6332 | 8.1 | (1,1,1) |
| 26.32 | 3.3858 | 14.7 | (1,0,2) |
| 27.49 | 3.2442 | 53.6 | (0,2,0) |
| 29.76 | 3.0017 | 100.0 | (1,1,2) |
| 32.21 | 2.7795 | 60.4 | (0,1,3) |
| 32.94 | 2.7189 | 3.7 | (1,2,0) |
| 34.39 | 2.6081 | 42.9 | (1,2,1) |
| 36.04 | 2.4919 | 25.9 | (2,0,0) |
| 37.03 | 2.4275 | 3.1 | (1,1,3) |
| 38.43 | 2.3425 | 10.6 | (1,2,2) |
| 39.04 | 2.3071 | 1.3 | (0,0,4) |
| 39.97 | 2.2557 | 2.1 | (2,1,1) |
| 41.54 | 2.1737 | 3.9 | (0,1,4) |
| 43.57 | 2.0772 | 1.5 | (2,1,2) |
| 45.53 | 1.9925 | 8.7 | (1,1,4) |
| 45.92 | 1.9762 | 25.8 | (2,2,0) |
| 46.84 | 1.9397 | 1.4 | (1,3,1) |
| 48.41 | 1.8801 | 1.3 | (0,2,4) |
Energy Properties
Formation Energy/atom
-0.90463
eV/atom
Energy/atom
-2.67525
eV/atom
Energy above Hull
0.2924
eV/atom
Uncorrected Energy
-2.5179
eV/atom
Volume/atom
49.73
ų
c/a Ratio
1.8517
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cs · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.428
Family
Binary Alloy
Matrix Element
Cs · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1011730
Reference Citation
The crystal structure and related material properties of Cs2Se were obtained from the Materials Project database (MP-ID: mp-1011730, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Cs2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98377200
_cell_length_b 6.48837600
_cell_length_c 9.22820100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Se
_chemical_formula_sum 'Cs4 Se2'
_cell_volume 298.40852111
_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
Cs Cs0 1 0.50000000 0.25000000 0.60292500 1.0
Cs Cs1 1 0.50000000 0.75000000 0.39707500 1.0
Cs Cs2 1 0.00000000 0.25000000 0.92828200 1.0
Cs Cs3 1 0.00000000 0.75000000 0.07171800 1.0
Se Se4 1 0.50000000 0.75000000 0.78134600 1.0
Se Se5 1 0.50000000 0.25000000 0.21865400 1.0
