Basic Information
Formula
Nd3TmAu5
MP-ID
mp-3294044
Elements
3
Sites
18
Density
12.2769
g/cm³
Volume
429.17
ų
Cell a
8.1307
Å
Cell b
8.1307
Å
Cell c
8.1307
Å
α Angle
65.97
°
β Angle
65.97
°
γ Angle
65.97
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 12.45 | 7.1081 | 1.8 | (1,0,0) |
| 14.86 | 5.9625 | 1.2 | (1,0,1) |
| 20.06 | 4.4263 | 1.5 | (1,0,-1) |
| 23.68 | 3.7574 | 1.6 | (1,1,-1) |
| 24.55 | 3.6262 | 2.9 | (2,1,0) |
| 25.06 | 3.5540 | 1.1 | (2,0,0) |
| 26.21 | 3.4004 | 1.3 | (2,2,1) |
| 28.23 | 3.1617 | 3.8 | (2,2,2) |
| 29.97 | 2.9812 | 1.3 | (2,2,0) |
| 29.97 | 2.9812 | 2.7 | (2,0,2) |
| 31.23 | 2.8645 | 7.8 | (2,0,-1) |
| 31.23 | 2.8645 | 3.2 | (2,-1,0) |
| 32.30 | 2.7713 | 10.5 | (2,1,-1) |
| 32.30 | 2.7713 | 5.2 | (2,-1,1) |
| 33.22 | 2.6966 | 1.9 | (3,1,1) |
| 34.87 | 2.5728 | 100.0 | (3,2,1) |
| 35.12 | 2.5555 | 29.6 | (1,1,-2) |
| 35.12 | 2.5555 | 59.3 | (2,-1,-1) |
| 35.12 | 2.5551 | 1.8 | (3,2,2) |
| 36.33 | 2.4727 | 9.2 | (3,1,0) |
| 36.33 | 2.4727 | 4.6 | (3,0,1) |
| 39.12 | 2.3029 | 3.3 | (3,2,0) |
| 39.12 | 2.3029 | 6.6 | (3,0,2) |
| 40.77 | 2.2132 | 1.8 | (2,0,-2) |
Energy Properties
Formation Energy/atom
-0.94143
eV/atom
Energy/atom
-42.75253
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-42.7525
eV/atom
Volume/atom
23.84
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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 · 0.556
Element Family
5d-TM
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
0.2608
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.009%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6827
smaller = more stable mixing
VEC
8.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-41.127
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294044
Reference Citation
The crystal structure and related material properties of Nd3TmAu5 were obtained from the Materials Project database (MP-ID: mp-3294044, 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_Nd3TmAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13073694
_cell_length_b 8.13073698
_cell_length_c 8.13073672
_cell_angle_alpha 65.96648586
_cell_angle_beta 65.96648274
_cell_angle_gamma 65.96646518
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3TmAu5
_chemical_formula_sum 'Nd6 Tm2 Au10'
_cell_volume 429.17002273
_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 0.89051260 0.18729639 0.62157649 1.0
Nd Nd1 1 0.62157649 0.89051260 0.18729639 1.0
Nd Nd2 1 0.18729639 0.62157649 0.89051260 1.0
Nd Nd3 1 0.10948740 0.81270361 0.37842351 1.0
Nd Nd4 1 0.37842351 0.10948740 0.81270361 1.0
Nd Nd5 1 0.81270361 0.37842351 0.10948740 1.0
Tm Tm6 1 0.65782920 0.65782920 0.65782920 1.0
Tm Tm7 1 0.34217080 0.34217080 0.34217080 1.0
Au Au8 1 0.00000000 0.00000000 0.00000000 1.0
Au Au9 1 0.50000000 0.50000000 0.50000000 1.0
Au Au10 1 0.80473651 0.80473651 0.80473651 1.0
Au Au11 1 0.19526349 0.19526349 0.19526349 1.0
Au Au12 1 0.94012425 0.54642492 0.32117180 1.0
Au Au13 1 0.32117180 0.94012425 0.54642492 1.0
Au Au14 1 0.54642492 0.32117180 0.94012425 1.0
Au Au15 1 0.05987575 0.45357508 0.67882820 1.0
Au Au16 1 0.67882820 0.05987575 0.45357508 1.0
Au Au17 1 0.45357508 0.67882820 0.05987575 1.0
