Navigation

HEAS Data Platform · Materials Science Database

TbDyNi2Hg

High-Entropy Materials HEA

MP-ID: mp-3249250 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula
TbDyNi2Hg
MP-ID
mp-3249250
Elements
4
Sites
5
Density
10.7233
g/cm³
Volume
99.01
ų
Cell a
7.2178
Å
Cell b
7.2178
Å
Cell c
3.6797
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
148.90
°
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
12.73 6.9537 2.5 (1,-1,0)
25.62 3.4768 1.1 (2,-2,0)
27.42 3.2524 8.0 (1,-1,1)
30.08 2.9707 44.7 (2,-1,0)
34.24 2.6189 100.0 (1,0,1)
35.52 2.5272 67.2 (2,-2,1)
38.85 2.3179 11.7 (3,-3,0)
38.97 2.3115 4.9 (1,-2,1)
38.97 2.3115 4.9 (2,-1,1)
39.92 2.2585 17.8 (2,-3,0)
39.92 2.2585 17.8 (3,-2,0)
46.29 1.9612 1.4 (3,-3,1)
46.96 1.9348 21.5 (1,1,0)
47.22 1.9249 3.7 (2,-3,1)
47.22 1.9249 3.7 (3,-2,1)
49.54 1.8399 18.3 (0,0,2)
51.72 1.7674 1.6 (3,-4,0)
51.72 1.7674 1.6 (4,-3,0)
52.65 1.7384 5.1 (4,-4,0)
55.24 1.6628 1.3 (0,2,1)
55.24 1.6628 1.3 (2,0,1)
57.88 1.5932 8.9 (3,-4,1)
57.88 1.5932 8.9 (4,-3,1)
58.74 1.5718 1.5 (4,-4,1)
Get direct link

Energy Properties

Formation Energy/atom
-0.50922
eV/atom
Energy/atom
-27.81712
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.8171
eV/atom
Volume/atom
19.80
ų
c/a Ratio
0.5098

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
18.2505
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.231%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3854
smaller = more stable mixing
VEC
10.200
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)
aaahcwpe

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3249250
Reference Citation

The crystal structure and related material properties of TbDyNi2Hg were obtained from the Materials Project database (MP-ID: mp-3249250, 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_TbDyNi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21783011
_cell_length_b   7.21783080
_cell_length_c   3.67974294
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   148.90260626
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbDyNi2Hg
_chemical_formula_sum   'Tb1 Dy1 Ni2 Hg1'
_cell_volume   99.01396060
_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  0.36443120  0.63556880  0.50000000  1.0
  Dy  Dy1  1  0.63600463  0.36399537  0.50000000  1.0
  Ni  Ni2  1  0.79932988  0.20067012  0.00000000  1.0
  Ni  Ni3  1  0.19979851  0.80020149  0.00000000  1.0
  Hg  Hg4  1  0.00043578  0.99956422  0.00000000  1.0
Get direct link