TbNi2HgPt2
High-Entropy Materials HEAMP-ID: mp-3252169 · Space group: Imm2 (#44)
Basic Information
Formula
TbNi2HgPt2
MP-ID
mp-3252169
Elements
4
Sites
6
Density
14.7782
g/cm³
Volume
97.43
ų
Cell a
5.3875
Å
Cell b
5.1439
Å
Cell c
5.1439
Å
α Angle
58.78
°
β Angle
58.42
°
γ Angle
58.42
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 20.63 | 4.3059 | 8.7 | (1,1,1) |
| 21.53 | 4.1268 | 4.4 | (0,1,0) |
| 21.53 | 4.1268 | 4.4 | (0,0,1) |
| 24.86 | 3.5822 | 15.9 | (0,1,1) |
| 33.26 | 2.6937 | 1.1 | (2,1,1) |
| 34.94 | 2.5682 | 33.1 | (1,2,1) |
| 34.94 | 2.5681 | 11.0 | (1,0,-1) |
| 35.57 | 2.5242 | 30.7 | (0,1,-1) |
| 39.97 | 2.2557 | 100.0 | (2,2,1) |
| 41.36 | 2.1832 | 18.1 | (1,2,2) |
| 41.47 | 2.1776 | 15.2 | (1,0,2) |
| 41.47 | 2.1776 | 15.2 | (1,2,0) |
| 41.85 | 2.1588 | 39.1 | (0,2,1) |
| 41.96 | 2.1529 | 12.4 | (2,2,2) |
| 41.96 | 2.1529 | 12.4 | (2,0,0) |
| 43.88 | 2.0634 | 26.9 | (0,2,0) |
| 54.47 | 1.6846 | 2.2 | (2,3,2) |
| 55.66 | 1.6513 | 1.6 | (1,3,1) |
| 56.15 | 1.6380 | 1.3 | (2,1,3) |
| 56.15 | 1.6380 | 2.5 | (2,-1,1) |
| 56.15 | 1.6380 | 1.3 | (2,1,-1) |
| 60.52 | 1.5299 | 6.9 | (3,3,2) |
| 60.52 | 1.5299 | 2.3 | (3,1,0) |
| 62.25 | 1.4915 | 6.3 | (2,3,3) |
Energy Properties
Formation Energy/atom
-0.63384
eV/atom
Energy/atom
-35.22269
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.2227
eV/atom
Volume/atom
16.24
ų
c/a Ratio
0.9548
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
2.5583
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.319%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3954
smaller = more stable mixing
VEC
10.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.771
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3252169
Reference Citation
The crystal structure and related material properties of TbNi2HgPt2 were obtained from the Materials Project database (MP-ID: mp-3252169, 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_TbNi2HgPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38744975
_cell_length_b 5.14388466
_cell_length_c 5.14388500
_cell_angle_alpha 58.77585569
_cell_angle_beta 58.42088967
_cell_angle_gamma 58.42089967
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNi2HgPt2
_chemical_formula_sum 'Tb1 Ni2 Hg1 Pt2'
_cell_volume 97.42752024
_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 0.99924997 0.00075003 0.00075003 1.0
Ni Ni1 1 0.62123702 0.62798940 0.12953656 1.0
Ni Ni2 1 0.62123702 0.12953656 0.62798940 1.0
Hg Hg3 1 0.25971657 0.24028343 0.24028343 1.0
Pt Pt4 1 0.12457149 0.62572029 0.62572029 1.0
Pt Pt5 1 0.62398793 0.62572029 0.62572029 1.0
