Basic Information
Formula
Nd4Mg3Au10
MP-ID
mp-3295157
Elements
3
Sites
34
Density
12.0220
g/cm³
Volume
723.65
ų
Cell a
8.6316
Å
Cell b
8.6316
Å
Cell c
10.2189
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
108.10
°
Space Group
Cmce
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 12.67 | 6.9877 | 2.0 | (1,-1,0) |
| 13.84 | 6.3975 | 2.1 | (1,0,1) |
| 17.36 | 5.1094 | 4.0 | (0,0,2) |
| 17.50 | 5.0671 | 4.0 | (1,1,0) |
| 19.55 | 4.5397 | 3.3 | (1,1,1) |
| 20.48 | 4.3371 | 3.0 | (1,0,2) |
| 21.55 | 4.1245 | 4.7 | (1,-1,2) |
| 21.66 | 4.1021 | 2.9 | (2,0,0) |
| 21.66 | 4.1021 | 2.9 | (0,2,0) |
| 22.74 | 3.9105 | 21.6 | (2,-1,1) |
| 24.75 | 3.5979 | 22.6 | (1,1,2) |
| 25.49 | 3.4939 | 9.2 | (2,-2,0) |
| 27.89 | 3.1988 | 3.6 | (2,0,2) |
| 28.55 | 3.1261 | 2.1 | (2,1,1) |
| 32.41 | 2.7623 | 3.3 | (2,1,2) |
| 33.78 | 2.6537 | 13.2 | (2,-1,3) |
| 33.78 | 2.6537 | 13.2 | (1,-2,3) |
| 33.93 | 2.6418 | 26.5 | (3,0,1) |
| 34.22 | 2.6206 | 12.2 | (2,0,3) |
| 34.42 | 2.6054 | 21.4 | (3,-2,1) |
| 35.13 | 2.5547 | 15.1 | (0,0,4) |
| 35.43 | 2.5336 | 12.5 | (2,2,0) |
| 35.83 | 2.5065 | 100.0 | (3,-1,2) |
| 36.54 | 2.4591 | 16.6 | (2,2,1) |
Energy Properties
Formation Energy/atom
-0.82431
eV/atom
Energy/atom
-38.23781
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.2378
eV/atom
Volume/atom
21.28
ų
c/a Ratio
1.1839
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0024
μB
Mag. Ordering
NM
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
Au · 0.588
Element Family
5d-TM
Solute Fraction
0.412
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9587
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9706
J/mol·K
Ω Parameter
0.1820
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.793%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6554
smaller = more stable mixing
VEC
7.529
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-54.940
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8726
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295157
Reference Citation
The crystal structure and related material properties of Nd4Mg3Au10 were obtained from the Materials Project database (MP-ID: mp-3295157, 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_Nd4Mg3Au10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63156496
_cell_length_b 8.63156385
_cell_length_c 10.21885461
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.10476425
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4Mg3Au10
_chemical_formula_sum 'Nd8 Mg6 Au20'
_cell_volume 723.65031384
_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
Nd Nd0 1 0.69899879 0.30100121 0.00000000 1.0
Nd Nd1 1 0.30100121 0.69899879 0.00000000 1.0
Nd Nd2 1 0.80100121 0.19899879 0.50000000 1.0
Nd Nd3 1 0.19899879 0.80100121 0.50000000 1.0
Nd Nd4 1 0.30224180 0.30224180 0.20268322 1.0
Nd Nd5 1 0.69775820 0.69775820 0.79731678 1.0
Nd Nd6 1 0.19775820 0.19775820 0.70268322 1.0
Nd Nd7 1 0.80224180 0.80224180 0.29731678 1.0
Mg Mg8 1 0.01192695 0.51192695 0.25000000 1.0
Mg Mg9 1 0.98807305 0.48807305 0.75000000 1.0
Mg Mg10 1 0.48807305 0.98807305 0.75000000 1.0
Mg Mg11 1 0.51192695 0.01192695 0.25000000 1.0
Mg Mg12 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg13 1 0.50000000 0.50000000 0.50000000 1.0
Au Au14 1 0.09708320 0.09708320 0.40370616 1.0
Au Au15 1 0.90291680 0.90291680 0.59629384 1.0
Au Au16 1 0.40291680 0.40291680 0.90370616 1.0
Au Au17 1 0.59708320 0.59708320 0.09629384 1.0
Au Au18 1 0.88227255 0.16413575 0.20460407 1.0
Au Au19 1 0.11772745 0.83586425 0.79539593 1.0
Au Au20 1 0.61772745 0.33586425 0.70460407 1.0
Au Au21 1 0.66413575 0.38227255 0.29539593 1.0
Au Au22 1 0.38227255 0.66413575 0.29539593 1.0
Au Au23 1 0.33586425 0.61772745 0.70460407 1.0
Au Au24 1 0.83586425 0.11772745 0.79539593 1.0
Au Au25 1 0.16413575 0.88227255 0.20460407 1.0
Au Au26 1 0.93528894 0.65756247 0.02009220 1.0
Au Au27 1 0.06471106 0.34243753 0.97990780 1.0
Au Au28 1 0.56471106 0.84243753 0.52009220 1.0
Au Au29 1 0.15756247 0.43528894 0.47990780 1.0
Au Au30 1 0.43528894 0.15756247 0.47990780 1.0
Au Au31 1 0.84243753 0.56471106 0.52009220 1.0
Au Au32 1 0.34243753 0.06471106 0.97990780 1.0
Au Au33 1 0.65756247 0.93528894 0.02009220 1.0
