Basic Information
Formula
ZrGeRu
MP-ID
mp-637736
Elements
3
Sites
18
Density
8.8846
g/cm³
Volume
297.10
ų
Cell a
6.7821
Å
Cell b
7.5057
Å
Cell c
7.7231
Å
α Angle
119.07
°
β Angle
116.04
°
γ Angle
90.00
°
Space Group
Ima2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
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 |
|---|---|---|---|
| 15.11 | 5.8641 | 6.1 | (1,0,-1) |
| 15.18 | 5.8364 | 2.4 | (0,0,1) |
| 23.71 | 3.7528 | 5.3 | (0,2,-1) |
| 26.41 | 3.3750 | 1.1 | (1,0,-2) |
| 30.49 | 2.9321 | 4.8 | (2,0,-2) |
| 30.64 | 2.9182 | 1.5 | (0,0,2) |
| 35.56 | 2.5244 | 3.8 | (1,1,-3) |
| 35.69 | 2.5160 | 27.5 | (2,-2,0) |
| 35.69 | 2.5160 | 27.5 | (2,2,-2) |
| 35.78 | 2.5095 | 100.0 | (1,-2,2) |
| 35.78 | 2.5095 | 33.3 | (1,2,0) |
| 36.74 | 2.4463 | 5.2 | (0,3,-2) |
| 37.15 | 2.4199 | 6.0 | (2,-1,-2) |
| 38.98 | 2.3105 | 69.6 | (2,-2,1) |
| 38.98 | 2.3105 | 69.6 | (2,2,-3) |
| 39.10 | 2.3037 | 28.8 | (0,2,-3) |
| 39.10 | 2.3037 | 28.8 | (0,2,1) |
| 40.46 | 2.2292 | 4.4 | (0,1,-3) |
| 40.46 | 2.2292 | 4.4 | (0,1,2) |
| 40.65 | 2.2195 | 45.8 | (3,0,-2) |
| 40.79 | 2.2119 | 39.5 | (2,0,-3) |
| 40.88 | 2.2075 | 42.3 | (1,0,-3) |
| 41.46 | 2.1778 | 7.6 | (1,-3,2) |
| 41.46 | 2.1778 | 2.5 | (1,3,-1) |
Energy Properties
Formation Energy/atom
-0.86348
eV/atom
Energy/atom
-21.54558
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.5456
eV/atom
Volume/atom
16.51
ų
c/a Ratio
1.1388
Electronic Properties
Metallic
Metal
Band Gap
0
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
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
0.5270
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.625%
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
-34.353
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-637736
Reference Citation
The crystal structure and related material properties of ZrGeRu were obtained from the Materials Project database (MP-ID: mp-637736, 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_ZrGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78207120
_cell_length_b 7.50567487
_cell_length_c 7.72312760
_cell_angle_alpha 119.07289594
_cell_angle_beta 116.04490461
_cell_angle_gamma 90.00000883
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGeRu
_chemical_formula_sum 'Zr6 Ge6 Ru6'
_cell_volume 297.09718862
_cell_formula_units_Z 6
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 0.04618813 0.02784056 0.55568113 1.0
Zr Zr1 1 0.10183222 0.55401688 0.60803176 1.0
Zr Zr2 1 0.91687761 0.75178540 0.00356980 1.0
Zr Zr3 1 0.91330781 0.24821460 0.99643020 1.0
Zr Zr4 1 0.49379946 0.44598312 0.39196824 1.0
Zr Zr5 1 0.49050600 0.97215944 0.44431887 1.0
Ge Ge6 1 0.82774710 0.33846243 0.66507924 1.0
Ge Ge7 1 0.47689413 0.22204806 0.94409613 1.0
Ge Ge8 1 0.82774710 0.82661681 0.66507924 1.0
Ge Ge9 1 0.53279801 0.77795194 0.05590387 1.0
Ge Ge10 1 0.16266886 0.17338319 0.33492076 1.0
Ge Ge11 1 0.16266886 0.66153757 0.33492076 1.0
Ru Ru12 1 0.74342991 0.59254534 0.24617344 1.0
Ru Ru13 1 0.25279847 0.00000000 0.00000000 1.0
Ru Ru14 1 0.49725547 0.84637091 0.75382656 1.0
Ru Ru15 1 0.74342991 0.15362909 0.24617344 1.0
Ru Ru16 1 0.25279847 0.50000000 0.00000000 1.0
Ru Ru17 1 0.49725547 0.40745466 0.75382656 1.0
