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TbTmNi2Hg

High-Entropy Materials HEA

MP-ID: mp-3249232 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula
TbTmNi2Hg
MP-ID
mp-3249232
Elements
4
Sites
5
Density
10.9966
g/cm³
Volume
97.52
ų
Cell a
7.1988
Å
Cell b
7.1988
Å
Cell c
3.6482
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
148.95
°
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)
2θd (Å)Ihkl
12.76 6.9361 3.6 (1,-1,0)
25.69 3.4681 2.0 (2,-2,0)
27.63 3.2288 12.4 (1,-1,1)
30.19 2.9606 68.8 (2,-1,0)
34.46 2.6024 74.3 (0,1,1)
34.46 2.6024 74.3 (1,0,1)
35.72 2.5135 100.0 (2,-2,1)
38.96 2.3120 18.4 (3,-3,0)
39.19 2.2988 16.1 (2,-1,1)
40.04 2.2517 51.8 (3,-2,0)
46.50 1.9529 1.8 (3,-3,1)
47.16 1.9271 32.2 (1,1,0)
47.45 1.9161 5.6 (2,-3,1)
47.45 1.9161 5.6 (3,-2,1)
50.00 1.8241 27.1 (0,0,2)
51.88 1.7624 2.6 (3,-4,0)
51.88 1.7624 2.6 (4,-3,0)
52.79 1.7340 7.6 (4,-4,0)
55.54 1.6547 2.0 (0,2,1)
55.54 1.6547 2.0 (2,0,1)
58.13 1.5869 13.9 (3,-4,1)
58.13 1.5869 13.9 (4,-3,1)
58.98 1.5661 2.3 (4,-4,1)
59.53 1.5530 10.6 (1,-2,2)
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Energy Properties

Formation Energy/atom
-0.51748
eV/atom
Energy/atom
-28.45322
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.4532
eV/atom
Volume/atom
19.50
ų
c/a Ratio
0.5068

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
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
18.6104
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.231%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3792
smaller = more stable mixing
VEC
10.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.850
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahcwom

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3249232
Reference Citation

The crystal structure and related material properties of TbTmNi2Hg were obtained from the Materials Project database (MP-ID: mp-3249232, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_TbTmNi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19882043
_cell_length_b   7.19882102
_cell_length_c   3.64815776
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   148.94617530
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbTmNi2Hg
_chemical_formula_sum   'Tb1 Tm1 Ni2 Hg1'
_cell_volume   97.52454695
_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  0.36440316  0.63559684  0.50000000  1.0
  Tm  Tm1  1  0.63722609  0.36277391  0.50000000  1.0
  Ni  Ni2  1  0.79846629  0.20153371  0.00000000  1.0
  Ni  Ni3  1  0.19839660  0.80160340  0.00000000  1.0
  Hg  Hg4  1  0.00150785  0.99849215  0.00000000  1.0
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