CsAu3Se2
Elasticity Data ELAMP-ID: mp-9386 · Space group: P-3m1 (#164)
Basic Information
Formula
CsAu3Se2
MP-ID
mp-9386
Elements
3
Sites
6
Density
7.7373
g/cm³
Volume
189.23
ų
Cell a
6.4363
Å
Cell b
6.4363
Å
Cell c
5.2746
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.90 | 5.5740 | 23.3 | (1,0,-1,0) |
| 16.81 | 5.2746 | 52.3 | (0,0,0,1) |
| 23.22 | 3.8312 | 100.0 | (1,0,-1,1) |
| 27.72 | 3.2181 | 2.6 | (2,-1,-1,0) |
| 32.12 | 2.7870 | 84.6 | (2,0,-2,0) |
| 32.59 | 2.7472 | 56.4 | (2,-1,-1,1) |
| 33.99 | 2.6373 | 20.9 | (0,0,0,2) |
| 36.46 | 2.4642 | 75.4 | (2,0,-2,1) |
| 37.74 | 2.3839 | 1.9 | (1,0,-1,2) |
| 42.93 | 2.1068 | 4.1 | (3,-1,-2,0) |
| 44.41 | 2.0398 | 6.5 | (2,-1,-1,2) |
| 46.41 | 1.9565 | 31.8 | (3,-1,-2,1) |
| 47.46 | 1.9156 | 29.0 | (0,2,-2,2) |
| 47.46 | 1.9156 | 58.0 | (2,0,-2,2) |
| 52.01 | 1.7582 | 6.4 | (0,0,0,3) |
| 52.20 | 1.7525 | 5.0 | (0,3,-3,1) |
| 52.20 | 1.7525 | 10.0 | (3,0,-3,1) |
| 54.74 | 1.6768 | 14.5 | (1,0,-1,3) |
| 55.85 | 1.6461 | 1.2 | (3,-1,-2,2) |
| 57.25 | 1.6091 | 20.6 | (2,2,-4,0) |
| 57.25 | 1.6091 | 10.3 | (4,-2,-2,0) |
| 59.82 | 1.5459 | 1.0 | (3,1,-4,0) |
| 59.95 | 1.5429 | 2.7 | (2,-1,-1,3) |
| 60.12 | 1.5391 | 12.2 | (4,-2,-2,1) |
Energy Properties
Formation Energy/atom
-0.63551
eV/atom
Energy/atom
-3.58908
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.7878
eV/atom
Volume/atom
31.54
ų
c/a Ratio
0.8195
Electronic Properties
Metallic
Non-metal
Band Gap
2.180
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
7.606
GPa
GVRH
2.961
GPa
Young's Modulus E
7.863
GPa
Poisson Ratio ν
0.328
Pugh Ratio K/G
2.569
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
3.347
Lame λ
5.632
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.3470
Homogeneous Poisson ν
0.3280
Debye Temperature
74.7
K
Sound Velocity
693.5
m/s
Homogeneity
0.3280
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9386
Reference Citation
The crystal structure and related material properties of CsAu3Se2 were obtained from the Materials Project database (MP-ID: mp-9386, 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_CsAu3Se2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43627982
_cell_length_b 6.43628056
_cell_length_c 5.27461582
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999617
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAu3Se2
_chemical_formula_sum 'Cs1 Au3 Se2'
_cell_volume 189.23059968
_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 0.50000000 1.0
Au Au1 1 0.00000000 0.50000000 0.00000000 1.0
Au Au2 1 0.50000000 0.00000000 0.00000000 1.0
Au Au3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.33333300 0.66666700 0.69785682 1.0
Se Se5 1 0.66666700 0.33333300 0.30214318 1.0
