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Tb2GaNiRu

High-Entropy Materials HEA

MP-ID: mp-3247864 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
Tb2GaNiRu
MP-ID
mp-3247864
Elements
4
Sites
5
Density
9.4878
g/cm³
Volume
95.79
ų
Cell a
4.0976
Å
Cell b
5.5775
Å
Cell c
5.4354
Å
α Angle
120.87
°
β Angle
112.14
°
γ Angle
90.00
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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
19.11 4.6436 7.3 (0,1,-1)
27.00 3.3022 45.4 (1,1,-1)
32.10 2.7887 17.2 (0,2,-1)
34.58 2.5939 100.0 (1,-1,1)
34.58 2.5939 33.3 (1,-1,-1)
35.95 2.4983 19.4 (0,1,-2)
35.95 2.4983 19.4 (0,1,1)
38.78 2.3218 22.3 (0,2,-2)
38.78 2.3218 22.3 (0,2,0)
39.02 2.3086 20.6 (1,0,1)
39.02 2.3086 20.6 (1,0,-2)
40.58 2.2229 51.1 (1,2,-1)
40.58 2.2229 17.0 (1,-2,0)
43.17 2.0957 18.0 (0,0,2)
44.21 2.0488 39.3 (2,0,-1)
48.57 1.8745 1.3 (2,-1,0)
54.17 1.6930 13.8 (1,3,-2)
55.67 1.6511 7.4 (2,2,-2)
57.39 1.6056 4.3 (0,1,-3)
57.39 1.6056 4.3 (0,1,2)
58.24 1.5842 9.6 (2,-1,1)
58.24 1.5842 4.8 (2,1,-3)
58.24 1.5842 4.8 (2,-1,-2)
58.82 1.5698 7.7 (1,-3,2)
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Energy Properties

Formation Energy/atom
-0.56070
eV/atom
Energy/atom
-22.82108
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.8211
eV/atom
Volume/atom
19.16
ų
c/a Ratio
1.3265

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
Tb · 0.400
Element Family
Lanthanide
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
3.1837
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.735%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4466
smaller = more stable mixing
VEC
7.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.494
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahcunw

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3247864
Reference Citation

The crystal structure and related material properties of Tb2GaNiRu were obtained from the Materials Project database (MP-ID: mp-3247864, 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_Tb2GaNiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09764298
_cell_length_b   5.57747309
_cell_length_c   5.43536296
_cell_angle_alpha   120.86873818
_cell_angle_beta   112.14443636
_cell_angle_gamma   89.99999775
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2GaNiRu
_chemical_formula_sum   'Tb2 Ga1 Ni1 Ru1'
_cell_volume   95.79399211
_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  0.79655356  0.28742268  0.59310812  1.0
  Tb  Tb1  1  0.20344644  0.69431456  0.40689188  1.0
  Ga  Ga2  1  0.00000000  0.99628353  0.00000000  1.0
  Ni  Ni3  1  0.50000000  0.74089839  0.00000000  1.0
  Ru  Ru4  1  0.50000000  0.28108085  1.00000000  1.0
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