La3NdMg3Au10
高熵材料 HEAMP-ID: mp-3295496 · Space group: C2/m (#12)
Basic Information
Formula
La3NdMg3Au10
MP-ID
mp-3295496
Elements
4
Sites
34
Density
11.6282
g/cm³
Volume
743.59
ų
Cell a
8.7241
Å
Cell b
8.7241
Å
Cell c
10.2888
Å
α Angle
90.01
°
β Angle
90.01
°
γ Angle
108.27
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 12.52 | 7.0701 | 2.9 | (1,-1,0) |
| 13.72 | 6.4530 | 1.7 | (1,0,-1) |
| 13.72 | 6.4521 | 1.7 | (1,0,1) |
| 17.24 | 5.1444 | 8.3 | (0,0,2) |
| 17.35 | 5.1111 | 8.7 | (1,1,0) |
| 19.39 | 4.5777 | 4.2 | (1,1,-1) |
| 19.39 | 4.5771 | 3.6 | (1,1,1) |
| 20.32 | 4.3706 | 4.0 | (1,0,-2) |
| 20.32 | 4.3700 | 3.5 | (1,0,2) |
| 21.36 | 4.1598 | 8.2 | (1,-1,2) |
| 21.45 | 4.1421 | 10.4 | (2,0,0) |
| 22.50 | 3.9521 | 23.4 | (2,-1,-1) |
| 22.50 | 3.9519 | 24.0 | (2,-1,1) |
| 24.55 | 3.6261 | 22.6 | (1,1,-2) |
| 24.55 | 3.6255 | 22.9 | (1,1,2) |
| 25.19 | 3.5350 | 19.1 | (2,-2,0) |
| 27.65 | 3.2265 | 3.6 | (2,0,-2) |
| 27.65 | 3.2261 | 3.8 | (2,0,2) |
| 28.16 | 3.1689 | 1.6 | (1,0,-3) |
| 28.16 | 3.1686 | 2.0 | (1,0,3) |
| 28.30 | 3.1533 | 1.2 | (2,1,-1) |
| 28.30 | 3.1533 | 1.2 | (1,2,-1) |
| 28.30 | 3.1530 | 2.3 | (2,1,1) |
| 30.69 | 2.9135 | 1.0 | (2,-2,2) |
Energy Properties
Formation Energy/atom
-0.83473
eV/atom
Energy/atom
-38.30590
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.3059
eV/atom
Volume/atom
21.87
ų
c/a Ratio
1.1794
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0164
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
1.0910
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0706
J/mol·K
Ω Parameter
0.2030
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.646%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6647
smaller = more stable mixing
VEC
7.529
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-55.244
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7870
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295496
Reference Citation
The crystal structure and related material properties of La3NdMg3Au10 were obtained from the Materials Project database (MP-ID: mp-3295496, 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_La3NdMg3Au10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72406373
_cell_length_b 8.72406355
_cell_length_c 10.28879454
_cell_angle_alpha 90.00561963
_cell_angle_beta 90.00561849
_cell_angle_gamma 108.27222675
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3NdMg3Au10
_chemical_formula_sum 'La6 Nd2 Mg6 Au20'
_cell_volume 743.58836511
_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
La La0 1 0.80021244 0.19978756 0.50000000 1.0
La La1 1 0.19978756 0.80021244 0.50000000 1.0
La La2 1 0.30195422 0.30195422 0.20201740 1.0
La La3 1 0.69804578 0.69804578 0.79798260 1.0
La La4 1 0.19899463 0.19899463 0.70353777 1.0
La La5 1 0.80100537 0.80100537 0.29646223 1.0
Nd Nd6 1 0.69946062 0.30053938 1.00000000 1.0
Nd Nd7 1 0.30053938 0.69946062 0.00000000 1.0
Mg Mg8 1 0.00928733 0.50847973 0.24903438 1.0
Mg Mg9 1 0.99071267 0.49152027 0.75096562 1.0
Mg Mg10 1 0.49152027 0.99071267 0.75096562 1.0
Mg Mg11 1 0.50847973 0.00928733 0.24903438 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 0.09588385 0.09588385 0.40240215 1.0
Au Au15 1 0.90411615 0.90411615 0.59759785 1.0
Au Au16 1 0.40224493 0.40224493 0.90582623 1.0
Au Au17 1 0.59775507 0.59775507 0.09417377 1.0
Au Au18 1 0.88207706 0.16516324 0.20214470 1.0
Au Au19 1 0.11792294 0.83483676 0.79785530 1.0
Au Au20 1 0.61616118 0.33382255 0.70623011 1.0
Au Au21 1 0.66617745 0.38383882 0.29376989 1.0
Au Au22 1 0.38383882 0.66617745 0.29376989 1.0
Au Au23 1 0.33382255 0.61616118 0.70623011 1.0
Au Au24 1 0.83483676 0.11792294 0.79785530 1.0
Au Au25 1 0.16516324 0.88207706 0.20214470 1.0
Au Au26 1 0.93764629 0.65591517 0.02140036 1.0
Au Au27 1 0.06235371 0.34408483 0.97859964 1.0
Au Au28 1 0.56343652 0.83912243 0.52219819 1.0
Au Au29 1 0.16087757 0.43656348 0.47780181 1.0
Au Au30 1 0.43656348 0.16087757 0.47780181 1.0
Au Au31 1 0.83912243 0.56343652 0.52219819 1.0
Au Au32 1 0.34408483 0.06235371 0.97859964 1.0
Au Au33 1 0.65591517 0.93764629 0.02140036 1.0
