Basic Information
Formula
CsNa2Ge17
MP-ID
mp-640321
Elements
3
Sites
40
Density
4.9955
g/cm³
Volume
939.90
ų
Cell a
10.9949
Å
Cell b
10.9949
Å
Cell c
10.9949
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 |
|---|---|---|---|
| 9.85 | 8.9775 | 1.3 | (1,0,0) |
| 16.12 | 5.4976 | 1.8 | (1,0,-1) |
| 16.12 | 5.4975 | 1.8 | (2,1,1) |
| 18.93 | 4.6884 | 6.5 | (1,1,-1) |
| 18.93 | 4.6883 | 2.2 | (0,2,1) |
| 18.93 | 4.6883 | 10.8 | (2,1,0) |
| 18.93 | 4.6882 | 4.3 | (2,2,1) |
| 18.93 | 4.6882 | 2.2 | (2,1,2) |
| 19.78 | 4.4888 | 35.4 | (2,0,0) |
| 19.78 | 4.4888 | 17.7 | (0,0,2) |
| 19.78 | 4.4886 | 17.7 | (2,2,2) |
| 22.88 | 3.8874 | 61.8 | (2,2,0) |
| 22.88 | 3.8874 | 30.9 | (2,0,2) |
| 24.96 | 3.5673 | 13.7 | (2,-1,0) |
| 24.96 | 3.5673 | 27.4 | (2,0,-1) |
| 24.96 | 3.5673 | 13.7 | (3,1,1) |
| 24.96 | 3.5673 | 6.9 | (1,1,3) |
| 24.96 | 3.5672 | 20.6 | (3,2,2) |
| 28.11 | 3.1741 | 27.4 | (2,-1,-1) |
| 28.11 | 3.1741 | 13.7 | (1,1,-2) |
| 28.11 | 3.1740 | 54.7 | (3,1,0) |
| 28.11 | 3.1740 | 27.4 | (1,0,3) |
| 28.11 | 3.1739 | 27.4 | (3,3,2) |
| 28.11 | 3.1739 | 13.7 | (3,2,3) |
Energy Properties
Formation Energy/atom
-0.07679
eV/atom
Energy/atom
-4.18593
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.4793
eV/atom
Volume/atom
23.50
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
39.169
GPa
GVRH
24.137
GPa
Young's Modulus E
60.072
GPa
Poisson Ratio ν
0.244
Pugh Ratio K/G
1.623
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.003
Lame λ
23.078
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ge · 0.850
Element Family
PostTransition-Noble
Solute Fraction
0.150
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.5182
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
4.3082
J/mol·K
Ω Parameter
0.3073
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.258%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4031
smaller = more stable mixing
VEC
3.550
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.166
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4717
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-640321
Reference Citation
The crystal structure and related material properties of CsNa2Ge17 were obtained from the Materials Project database (MP-ID: mp-640321, 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_CsNa2Ge17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99493124
_cell_length_b 10.99493297
_cell_length_c 10.99492926
_cell_angle_alpha 60.00187934
_cell_angle_beta 60.00189119
_cell_angle_gamma 60.00188823
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNa2Ge17
_chemical_formula_sum 'Cs2 Na4 Ge34'
_cell_volume 939.89884888
_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 0.00000002 0.00000011 0.00000002 1.0
Cs Cs1 1 0.24999992 0.24999973 0.24999995 1.0
Na Na2 1 0.12499992 0.62499997 0.62500011 1.0
Na Na3 1 0.62500005 0.12499997 0.62500005 1.0
Na Na4 1 0.62500000 0.62499998 0.12500003 1.0
Na Na5 1 0.62499999 0.62500006 0.62500000 1.0
Ge Ge6 1 0.50000001 0.50000005 0.50000005 1.0
Ge Ge7 1 0.75000003 0.75000004 0.74999991 1.0
Ge Ge8 1 0.77763380 0.40745521 0.40745518 1.0
Ge Ge9 1 0.40745512 0.77763367 0.40745512 1.0
Ge Ge10 1 0.40745507 0.40745517 0.77763371 1.0
Ge Ge11 1 0.40745663 0.40745682 0.40745703 1.0
Ge Ge12 1 0.47236622 0.84254498 0.84254484 1.0
Ge Ge13 1 0.84254500 0.47236629 0.84254483 1.0
Ge Ge14 1 0.84254496 0.84254484 0.47236644 1.0
Ge Ge15 1 0.84254327 0.84254309 0.84254312 1.0
Ge Ge16 1 0.85954128 0.25494307 0.25494338 1.0
Ge Ge17 1 0.25494523 0.85953884 0.63057291 1.0
Ge Ge18 1 0.25494517 0.63057277 0.85953904 1.0
Ge Ge19 1 0.63056820 0.25494498 0.25494485 1.0
Ge Ge20 1 0.25494318 0.25494336 0.85954136 1.0
Ge Ge21 1 0.85953906 0.63057271 0.25494531 1.0
Ge Ge22 1 0.63057288 0.85953898 0.25494519 1.0
Ge Ge23 1 0.25494504 0.25494513 0.63056795 1.0
Ge Ge24 1 0.25494323 0.85954119 0.25494338 1.0
Ge Ge25 1 0.63057273 0.25494527 0.85953894 1.0
Ge Ge26 1 0.85953885 0.25494539 0.63057271 1.0
Ge Ge27 1 0.25494494 0.63056811 0.25494502 1.0
Ge Ge28 1 0.39045879 0.99505678 0.99505658 1.0
Ge Ge29 1 0.99505476 0.39046106 0.61942720 1.0
Ge Ge30 1 0.99505491 0.61942713 0.39046085 1.0
Ge Ge31 1 0.61943191 0.99505500 0.99505495 1.0
Ge Ge32 1 0.99505670 0.99505669 0.39045862 1.0
Ge Ge33 1 0.39046101 0.61942714 0.99505472 1.0
Ge Ge34 1 0.61942701 0.39046116 0.99505483 1.0
Ge Ge35 1 0.99505488 0.99505486 0.61943204 1.0
Ge Ge36 1 0.99505691 0.39045876 0.99505655 1.0
Ge Ge37 1 0.61942707 0.99505491 0.39046102 1.0
Ge Ge38 1 0.39046115 0.99505469 0.61942728 1.0
Ge Ge39 1 0.99505508 0.61943199 0.99505489 1.0
