LuTh3(Ni2Hg)2
High-Entropy Materials HEAMP-ID: mp-3249694 · Space group: Amm2 (#38)
Basic Information
Formula
LuTh3(Ni2Hg)2
MP-ID
mp-3249694
Elements
4
Sites
10
Density
12.2055
g/cm³
Volume
205.03
ų
Cell a
7.5073
Å
Cell b
7.5073
Å
Cell c
3.6389
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
91.32
°
Space Group
Amm2
Point Group
mm2
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 |
|---|---|---|---|
| 16.90 | 5.2468 | 2.3 | (1,1,0) |
| 23.71 | 3.7526 | 1.3 | (2,0,0) |
| 24.46 | 3.6389 | 2.3 | (0,0,1) |
| 26.31 | 3.3879 | 21.4 | (2,-1,0) |
| 26.81 | 3.3259 | 25.0 | (2,1,0) |
| 27.24 | 3.2744 | 1.0 | (1,0,1) |
| 29.66 | 3.0123 | 22.2 | (1,-1,1) |
| 29.88 | 2.9901 | 14.1 | (1,1,1) |
| 33.38 | 2.6847 | 16.5 | (2,-2,0) |
| 34.18 | 2.6234 | 13.1 | (2,2,0) |
| 34.33 | 2.6124 | 100.0 | (2,0,1) |
| 36.23 | 2.4796 | 65.8 | (2,-1,1) |
| 36.60 | 2.4550 | 69.4 | (2,1,1) |
| 37.64 | 2.3900 | 42.7 | (3,-1,0) |
| 38.18 | 2.3571 | 36.4 | (3,1,0) |
| 42.99 | 2.1041 | 2.4 | (3,-2,0) |
| 43.96 | 2.0597 | 3.4 | (3,2,0) |
| 45.87 | 1.9783 | 1.4 | (3,1,1) |
| 49.82 | 1.8303 | 11.1 | (4,-1,0) |
| 50.14 | 1.8195 | 24.7 | (0,0,2) |
| 50.40 | 1.8105 | 11.8 | (4,1,0) |
| 50.95 | 1.7925 | 1.3 | (3,2,1) |
| 51.03 | 1.7898 | 3.1 | (3,-3,0) |
| 52.31 | 1.7489 | 3.0 | (3,3,0) |
Energy Properties
Formation Energy/atom
-0.47761
eV/atom
Energy/atom
-40.99442
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.9944
eV/atom
Volume/atom
20.50
ų
c/a Ratio
0.4847
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
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2799
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6407
J/mol·K
Ω Parameter
19.6029
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.209%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3190
smaller = more stable mixing
VEC
7.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.850
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9232
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3249694
Reference Citation
The crystal structure and related material properties of LuTh3(Ni2Hg)2 were obtained from the Materials Project database (MP-ID: mp-3249694, 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_LuTh3(Ni2Hg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50725213
_cell_length_b 7.50725231
_cell_length_c 3.63891592
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.32341896
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTh3(Ni2Hg)2
_chemical_formula_sum 'Lu1 Th3 Ni4 Hg2'
_cell_volume 205.03035909
_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
Lu Lu0 1 0.82637073 0.67362927 0.50000000 1.0
Th Th1 1 0.67629575 0.17268282 0.50000000 1.0
Th Th2 1 0.32731718 0.82370425 0.50000000 1.0
Th Th3 1 0.17106514 0.32893486 0.50000000 1.0
Ni Ni4 1 0.12059207 0.62159713 0.00000000 1.0
Ni Ni5 1 0.87840287 0.37940793 0.00000000 1.0
Ni Ni6 1 0.61820391 0.88179609 0.00000000 1.0
Ni Ni7 1 0.37528552 0.12471448 0.00000000 1.0
Hg Hg8 1 0.51352867 0.50706085 0.00000000 1.0
Hg Hg9 1 0.99293915 0.98647133 0.00000000 1.0
