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HEAS Data Platform · Materials Science Database

TbYNi2Hg

High-Entropy Materials HEA

MP-ID: mp-3251288 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula
TbYNi2Hg
MP-ID
mp-3251288
Elements
4
Sites
5
Density
9.4267
g/cm³
Volume
99.67
ų
Cell a
7.2690
Å
Cell b
7.2690
Å
Cell c
3.6288
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
148.68
°
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
12.65 6.9992 10.6 (1,-1,0)
23.55 3.7785 6.4 (1,0,0)
24.53 3.6288 2.4 (0,0,1)
27.69 3.2215 10.7 (1,-1,1)
29.75 3.0033 41.0 (2,-1,0)
34.26 2.6173 100.0 (1,0,1)
35.64 2.5190 63.5 (2,-2,1)
38.59 2.3331 13.0 (3,-3,0)
38.93 2.3137 5.7 (2,-1,1)
39.54 2.2791 39.5 (3,-2,0)
46.26 1.9625 2.9 (3,-3,1)
46.27 1.9621 21.8 (1,1,0)
47.09 1.9300 7.0 (3,-2,1)
47.09 1.9300 7.0 (2,-3,1)
50.29 1.8144 17.0 (0,0,2)
51.27 1.7818 1.9 (4,-3,0)
52.28 1.7498 4.5 (4,-4,0)
54.78 1.6758 3.6 (2,0,1)
56.24 1.6356 1.3 (1,0,2)
57.63 1.5994 15.3 (4,-3,1)
59.53 1.5530 6.0 (2,-1,2)
59.53 1.5530 6.0 (1,-2,2)
59.74 1.5479 28.3 (3,-1,1)
61.78 1.5017 6.6 (4,-2,0)
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Energy Properties

Formation Energy/atom
-0.49501
eV/atom
Energy/atom
-25.46926
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.4693
eV/atom
Volume/atom
19.93
ų
c/a Ratio
0.4992

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
1.0455
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.901%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3854
smaller = more stable mixing
VEC
8.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.082
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahczpo

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251288
Reference Citation

The crystal structure and related material properties of TbYNi2Hg were obtained from the Materials Project database (MP-ID: mp-3251288, 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_TbYNi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26903437
_cell_length_b   7.26903408
_cell_length_c   3.62876400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   148.68045876
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbYNi2Hg
_chemical_formula_sum   'Tb1 Y1 Ni2 Hg1'
_cell_volume   99.66833472
_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  0.36334217  0.63665783  0.50000000  1.0
  Y  Y1  1  0.63554509  0.36445491  0.50000000  1.0
  Ni  Ni2  1  0.79949293  0.20050707  0.00000000  1.0
  Ni  Ni3  1  0.20142831  0.79857169  0.00000000  1.0
  Hg  Hg4  1  0.00019150  0.99980850  0.00000000  1.0
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