Nd20Ga7GeRu4
High-Entropy Materials HEAMP-ID: mp-3296295 · Space group: P1 (#1)
Basic Information
Formula
Nd20Ga7GeRu4
MP-ID
mp-3296295
Elements
4
Sites
32
Density
7.2300
g/cm³
Volume
884.20
ų
Cell a
7.9695
Å
Cell b
9.0966
Å
Cell c
12.1968
Å
α Angle
90.05
°
β Angle
90.07
°
γ Angle
90.04
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 13.26 | 6.6750 | 3.1 | (1,0,-1) |
| 13.28 | 6.6680 | 3.5 | (1,0,1) |
| 14.52 | 6.0984 | 11.6 | (0,0,2) |
| 14.77 | 5.9967 | 2.8 | (1,-1,0) |
| 14.78 | 5.9920 | 2.4 | (1,1,0) |
| 18.31 | 4.8458 | 2.4 | (1,0,-2) |
| 18.33 | 4.8404 | 2.0 | (1,0,2) |
| 19.52 | 4.5483 | 9.6 | (0,2,0) |
| 23.48 | 3.7890 | 1.9 | (2,0,-1) |
| 23.50 | 3.7864 | 1.6 | (2,0,1) |
| 24.40 | 3.6474 | 2.3 | (0,2,-2) |
| 24.42 | 3.6445 | 2.3 | (0,2,2) |
| 26.71 | 3.3375 | 3.6 | (2,0,-2) |
| 26.74 | 3.3340 | 3.8 | (2,0,2) |
| 26.88 | 3.3166 | 23.6 | (1,2,-2) |
| 26.88 | 3.3165 | 23.9 | (1,-2,2) |
| 26.89 | 3.3160 | 23.5 | (1,-2,-2) |
| 26.91 | 3.3127 | 23.7 | (1,2,2) |
| 29.29 | 3.0492 | 9.9 | (0,0,4) |
| 29.80 | 2.9984 | 12.8 | (2,-2,0) |
| 29.82 | 2.9960 | 12.7 | (2,2,0) |
| 30.70 | 2.9119 | 50.5 | (2,-2,-1) |
| 30.71 | 2.9115 | 49.2 | (2,-2,1) |
| 30.72 | 2.9105 | 49.4 | (2,2,-1) |
Energy Properties
Formation Energy/atom
-0.49183
eV/atom
Energy/atom
-24.99276
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.9928
eV/atom
Volume/atom
27.63
ų
c/a Ratio
1.5304
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0036
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9944
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2678
J/mol·K
Ω Parameter
0.3878
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.972%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4105
smaller = more stable mixing
VEC
3.656
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.448
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7173
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296295
Reference Citation
The crystal structure and related material properties of Nd20Ga7GeRu4 were obtained from the Materials Project database (MP-ID: mp-3296295, 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_Nd20Ga7GeRu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96944782
_cell_length_b 9.09659136
_cell_length_c 12.19675988
_cell_angle_alpha 90.04854083
_cell_angle_beta 90.06521268
_cell_angle_gamma 90.04489447
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd20Ga7GeRu4
_chemical_formula_sum 'Nd20 Ga7 Ge1 Ru4'
_cell_volume 884.20063018
_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
Nd Nd0 1 0.65501480 0.74904598 0.71212044 1.0
Nd Nd1 1 0.34334866 0.25016582 0.28680780 1.0
Nd Nd2 1 0.15673536 0.25421906 0.78905129 1.0
Nd Nd3 1 0.84336358 0.75000623 0.21289819 1.0
Nd Nd4 1 0.13264990 0.74643858 0.80230280 1.0
Nd Nd5 1 0.86819153 0.25021276 0.19903666 1.0
Nd Nd6 1 0.62957979 0.25210452 0.69909839 1.0
Nd Nd7 1 0.36990472 0.74968555 0.30086312 1.0
Nd Nd8 1 0.53110466 0.74663100 0.99717726 1.0
Nd Nd9 1 0.46670483 0.25331838 0.00026858 1.0
Nd Nd10 1 0.03222995 0.24992200 0.50205457 1.0
Nd Nd11 1 0.96812983 0.75017312 0.49870442 1.0
Nd Nd12 1 0.81618479 0.47450136 0.92259181 1.0
Nd Nd13 1 0.18014706 0.52392763 0.07833269 1.0
Nd Nd14 1 0.31944438 0.52460178 0.57730018 1.0
Nd Nd15 1 0.18345218 0.97444765 0.07651993 1.0
Nd Nd16 1 0.68309542 0.47552898 0.42242608 1.0
Nd Nd17 1 0.81770140 0.02417032 0.92244578 1.0
Nd Nd18 1 0.68076160 0.02451469 0.42189009 1.0
Nd Nd19 1 0.31642385 0.97684172 0.57892658 1.0
Ga Ga20 1 0.93073033 0.00592773 0.66842297 1.0
Ga Ga21 1 0.07007558 0.99442067 0.33266316 1.0
Ga Ga22 1 0.42850885 0.99407827 0.83324055 1.0
Ga Ga23 1 0.07064617 0.50568014 0.33266946 1.0
Ga Ga24 1 0.57128562 0.00542826 0.16659126 1.0
Ga Ga25 1 0.93040507 0.49484762 0.66812870 1.0
Ga Ga26 1 0.57097764 0.49419422 0.16815411 1.0
Ge Ge27 1 0.43337560 0.50426714 0.82879600 1.0
Ru Ru28 1 0.93304759 0.74903478 0.99074662 1.0
Ru Ru29 1 0.06670280 0.25005506 0.01045032 1.0
Ru Ru30 1 0.43349497 0.25065509 0.50900356 1.0
Ru Ru31 1 0.56658251 0.75095391 0.49031762 1.0
