Basic Information
Formula
ZrGeOs
MP-ID
mp-1091395
Elements
3
Sites
9
Density
11.7836
g/cm³
Volume
149.70
ų
Cell a
6.7370
Å
Cell b
6.7370
Å
Cell c
3.8085
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
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 |
|---|---|---|---|
| 15.19 | 5.8344 | 22.3 | (1,0,-1,0) |
| 23.36 | 3.8085 | 20.8 | (0,0,0,1) |
| 26.46 | 3.3685 | 14.3 | (2,-1,-1,0) |
| 27.98 | 3.1892 | 5.8 | (1,0,-1,1) |
| 27.98 | 3.1892 | 2.9 | (1,-1,0,1) |
| 35.58 | 2.5232 | 100.0 | (2,-1,-1,1) |
| 38.89 | 2.3159 | 75.4 | (2,0,-2,1) |
| 40.92 | 2.2052 | 75.3 | (3,-1,-2,0) |
| 46.71 | 1.9448 | 17.8 | (3,0,-3,0) |
| 47.65 | 1.9084 | 51.4 | (3,-1,-2,1) |
| 47.76 | 1.9042 | 28.8 | (0,0,0,2) |
| 50.41 | 1.8103 | 2.3 | (1,0,-1,2) |
| 52.86 | 1.7320 | 2.1 | (3,0,-3,1) |
| 54.48 | 1.6843 | 1.2 | (4,-2,-2,0) |
| 55.43 | 1.6577 | 4.1 | (2,-1,-1,2) |
| 56.90 | 1.6182 | 3.5 | (4,-1,-3,0) |
| 60.06 | 1.5403 | 2.1 | (4,-2,-2,1) |
| 62.35 | 1.4893 | 11.1 | (4,-1,-3,1) |
| 63.81 | 1.4586 | 6.8 | (4,0,-4,0) |
| 63.81 | 1.4586 | 3.4 | (4,-4,0,0) |
| 64.67 | 1.4413 | 39.1 | (3,-1,-2,2) |
| 68.94 | 1.3621 | 8.7 | (4,0,-4,1) |
| 69.03 | 1.3606 | 10.9 | (3,0,-3,2) |
| 70.33 | 1.3385 | 5.3 | (5,-2,-3,0) |
Energy Properties
Formation Energy/atom
-0.71303
eV/atom
Energy/atom
-30.58203
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.5820
eV/atom
Volume/atom
16.63
ų
c/a Ratio
0.5653
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0736
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000490
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.6334
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.514%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3735
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-31.944
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1091395
Reference Citation
The crystal structure and related material properties of ZrGeOs were obtained from the Materials Project database (MP-ID: mp-1091395, 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_ZrGeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73698252
_cell_length_b 6.73698252
_cell_length_c 3.80847738
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999842
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGeOs
_chemical_formula_sum 'Zr3 Ge3 Os3'
_cell_volume 149.69691833
_cell_formula_units_Z 3
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
Zr Zr0 1 0.41724458 0.41724458 0.50000000 1.0
Zr Zr1 1 0.58275542 -0.00000000 0.50000000 1.0
Zr Zr2 1 -0.00000000 0.58275542 0.50000000 1.0
Ge Ge3 1 0.66666700 0.33333300 0.00000000 1.0
Ge Ge4 1 0.33333300 0.66666700 -0.00000000 1.0
Ge Ge5 1 0.00000000 0.00000000 0.50000000 1.0
Os Os6 1 0.75514391 0.75514391 0.00000000 1.0
Os Os7 1 0.24485609 0.00000000 -0.00000000 1.0
Os Os8 1 0.00000000 0.24485609 0.00000000 1.0
