TbNi4(AuO4)3
High-Entropy Materials HEAMP-ID: mp-3296994 · Space group: Im-3 (#204)
Basic Information
Formula
TbNi4(AuO4)3
MP-ID
mp-3296994
Elements
4
Sites
20
Density
9.6893
g/cm³
Volume
201.64
ų
Cell a
6.3984
Å
Cell b
6.3984
Å
Cell c
6.3984
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
Im-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
cI
Stability
Yes
Packing Fraction
0.6802
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.09 | 3.6941 | 9.1 | (1,1,-1) |
| 24.09 | 3.6941 | 18.3 | (1,-1,1) |
| 29.62 | 3.0162 | 1.4 | (2,0,-1) |
| 34.33 | 2.6121 | 100.0 | (2,0,-2) |
| 42.38 | 2.1328 | 14.5 | (3,-1,-1) |
| 49.34 | 1.8471 | 7.8 | (2,2,-2) |
| 49.34 | 1.8471 | 15.5 | (2,-2,2) |
| 55.63 | 1.6521 | 1.2 | (1,3,-3) |
| 55.63 | 1.6521 | 9.2 | (3,1,-3) |
| 55.63 | 1.6521 | 2.1 | (1,-1,3) |
| 61.49 | 1.5081 | 29.2 | (4,0,-2) |
| 61.49 | 1.5081 | 14.6 | (2,0,-4) |
| 72.35 | 1.3061 | 2.2 | (0,4,-4) |
| 72.35 | 1.3061 | 8.6 | (4,0,-4) |
| 72.35 | 1.3061 | 2.2 | (0,0,4) |
| 77.52 | 1.2314 | 4.0 | (3,3,-3) |
| 77.52 | 1.2314 | 3.7 | (5,-3,-1) |
| 82.59 | 1.1682 | 1.3 | (2,4,-4) |
| 82.59 | 1.1682 | 4.4 | (4,2,-4) |
| 82.59 | 1.1682 | 11.5 | (4,-2,-4) |
| 87.60 | 1.1138 | 1.4 | (5,1,-3) |
| 87.60 | 1.1138 | 2.2 | (5,-3,1) |
Energy Properties
Formation Energy/atom
-1.15366
eV/atom
Energy/atom
-16.28259
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.2826
eV/atom
Volume/atom
10.08
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9999
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.019840
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0627
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8356
J/mol·K
Ω Parameter
6.0789
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
43.450%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7430
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.960
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7666
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296994
Reference Citation
The crystal structure and related material properties of TbNi4(AuO4)3 were obtained from the Materials Project database (MP-ID: mp-3296994, 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_TbNi4(AuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39835509
_cell_length_b 6.39835528
_cell_length_c 6.39835493
_cell_angle_alpha 109.47122549
_cell_angle_beta 109.47122609
_cell_angle_gamma 109.47121458
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNi4(AuO4)3
_chemical_formula_sum 'Tb1 Ni4 Au3 O12'
_cell_volume 201.64297865
_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
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1.0
Au Au5 1 0.00000000 0.50000000 0.50000000 1.0
Au Au6 1 0.50000000 0.00000000 0.50000000 1.0
Au Au7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.29227996 0.11692805 0.82464709 1.0
O O9 1 0.70772004 0.88307195 0.17535291 1.0
O O10 1 0.70772004 0.53236713 0.82464709 1.0
O O11 1 0.46763287 0.17535291 0.29227996 1.0
O O12 1 0.17535291 0.29227996 0.46763287 1.0
O O13 1 0.82464709 0.29227996 0.11692805 1.0
O O14 1 0.88307195 0.17535291 0.70772004 1.0
O O15 1 0.82464709 0.70772004 0.53236713 1.0
O O16 1 0.29227996 0.46763287 0.17535291 1.0
O O17 1 0.53236713 0.82464709 0.70772004 1.0
O O18 1 0.17535291 0.70772004 0.88307195 1.0
O O19 1 0.11692805 0.82464709 0.29227996 1.0
