TbGa2Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079552 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TbGa2Ni

MP-ID

mp-1079552

Elements

Sites

Density

8.6504

g/cm³

Volume

137.09

Å³

Cell a

5.4880

Cell b

5.4880

Cell c

6.6192

α Angle

90.00

β Angle

90.00

γ Angle

136.56

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
22.01	4.0391	5.6	(1,-1,1)
23.58	3.7738	15.3	(1,0,0)
26.94	3.3096	12.6	(0,0,2)
27.20	3.2784	7.0	(1,0,1)
32.25	2.7760	8.6	(1,-1,2)
34.40	2.6068	22.6	(2,-1,0)
35.21	2.5492	5.5	(2,-2,0)
36.10	2.4883	100.0	(1,0,2)
37.07	2.4255	84.4	(2,-1,1)
37.82	2.3788	49.2	(2,-2,1)
44.23	2.0478	12.2	(2,-1,2)
44.61	2.0311	36.8	(1,1,0)
44.76	2.0249	23.3	(1,-1,3)
44.88	2.0195	6.1	(2,-2,2)
47.75	1.9047	8.6	(1,0,3)
50.28	1.8146	1.4	(2,0,1)
52.05	1.7572	2.7	(3,-2,1)
52.89	1.7311	3.9	(1,1,2)
54.49	1.6841	15.4	(2,-1,3)
55.05	1.6683	5.3	(2,-2,3)
55.53	1.6548	8.8	(0,0,4)
56.11	1.6392	3.8	(2,0,2)
58.07	1.5885	2.6	(3,-1,0)
59.88	1.5447	25.2	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.64476

eV/atom

Energy/atom

-4.76331

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.2226

eV/atom

Volume/atom

17.14

Å³

c/a Ratio

1.2061

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.8564

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.662%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3245

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.500

Related Tasks

Related computation task IDs (5)

aaadmkox aaaemggo aaaeuhuy aaaezvdx aaafijxt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079552

Reference Citation

The crystal structure and related material properties of TbGa2Ni were obtained from the Materials Project database (MP-ID: mp-1079552, 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…

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Raw CIF Data

# generated using pymatgen
data_TbGa2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48800255
_cell_length_b   5.48800255
_cell_length_c   6.61917193
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   136.55663771
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbGa2Ni
_chemical_formula_sum   'Tb2 Ga4 Ni2'
_cell_volume   137.08553495
_cell_formula_units_Z   2
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  0.56780189  0.43219811  0.25000000  1.0
  Tb  Tb1  1  0.43219811  0.56780189  0.75000000  1.0
  Ga  Ga2  1  0.84992890  0.15007110  0.44527539  1.0
  Ga  Ga3  1  0.15007110  0.84992890  0.55472461  1.0
  Ga  Ga4  1  0.84992890  0.15007110  0.05472461  1.0
  Ga  Ga5  1  0.15007110  0.84992890  0.94527539  1.0
  Ni  Ni6  1  0.28829921  0.71170079  0.25000000  1.0
  Ni  Ni7  1  0.71170079  0.28829921  0.75000000  1.0

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