Navigation

HEAS Data Platform · Materials Science Database

TbErNi2Hg

High-Entropy Materials HEA

MP-ID: mp-3246347 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula
TbErNi2Hg
MP-ID
mp-3246347
Elements
4
Sites
5
Density
10.9255
g/cm³
Volume
97.90
ų
Cell a
7.2067
Å
Cell b
7.2067
Å
Cell c
3.6573
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
148.97
°
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
12.75 6.9441 2.4 (1,-1,0)
25.66 3.4721 1.3 (2,-2,0)
27.57 3.2359 8.2 (1,-1,1)
30.17 2.9624 45.7 (2,-1,0)
34.41 2.6061 100.0 (1,0,1)
35.66 2.5181 67.3 (2,-2,1)
38.91 2.3147 12.2 (3,-3,0)
39.13 2.3020 10.5 (2,-1,1)
40.01 2.2536 35.2 (3,-2,0)
46.43 1.9559 1.3 (3,-3,1)
47.15 1.9275 21.6 (1,1,0)
47.38 1.9186 7.5 (3,-2,1)
49.87 1.8287 18.3 (0,0,2)
51.83 1.7641 1.7 (4,-3,0)
51.83 1.7641 1.7 (3,-4,0)
52.73 1.7360 5.1 (4,-4,0)
55.49 1.6560 2.7 (2,0,1)
58.05 1.5889 9.2 (4,-3,1)
58.05 1.5889 9.2 (3,-4,1)
58.89 1.5683 1.5 (4,-4,1)
59.40 1.5561 14.2 (2,-1,2)
60.49 1.5306 14.6 (3,-1,1)
60.49 1.5306 14.6 (1,-3,1)
62.73 1.4812 3.0 (4,-2,0)
Get direct link

Energy Properties

Formation Energy/atom
-0.51320
eV/atom
Energy/atom
-28.20982
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.2098
eV/atom
Volume/atom
19.58
ų
c/a Ratio
0.5075

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
18.5686
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.231%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3812
smaller = more stable mixing
VEC
10.600
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)
aaahcshn

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3246347
Reference Citation

The crystal structure and related material properties of TbErNi2Hg were obtained from the Materials Project database (MP-ID: mp-3246347, 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_TbErNi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.20665865
_cell_length_b   7.20665814
_cell_length_c   3.65731486
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   148.97362370
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbErNi2Hg
_chemical_formula_sum   'Tb1 Er1 Ni2 Hg1'
_cell_volume   97.90438055
_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  0.36443173  0.63556827  0.50000000  1.0
  Er  Er1  1  0.63677611  0.36322389  0.50000000  1.0
  Ni  Ni2  1  0.79887125  0.20112875  0.00000000  1.0
  Ni  Ni3  1  0.19882730  0.80117270  0.00000000  1.0
  Hg  Hg4  1  0.00109460  0.99890540  0.00000000  1.0
Get direct link