TbGa2Pd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-972423 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TbGa2Pd

MP-ID

mp-972423

Elements

Sites

Density

9.1505

g/cm³

Volume

146.91

Å³

Cell a

5.5253

Cell b

5.5253

Cell c

6.5591

α Angle

90.00

β Angle

90.00

γ Angle

47.20

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
17.52	5.0632	1.5	(1,1,0)
21.93	4.0538	11.2	(1,0,0)
22.18	4.0080	2.0	(1,1,1)
27.19	3.2796	19.0	(0,0,2)
35.20	2.5497	100.0	(1,0,2)
35.46	2.5316	18.0	(2,2,0)
36.17	2.4837	99.8	(2,1,1)
38.10	2.3618	34.9	(2,2,1)
40.80	2.2119	46.9	(1,-1,0)
43.58	2.0769	32.1	(2,1,2)
45.17	2.0072	17.3	(1,1,3)
47.23	1.9243	8.5	(1,0,3)
49.72	1.8338	7.3	(1,-1,2)
54.11	1.6950	9.0	(2,1,3)
54.36	1.6877	1.4	(3,3,0)
55.14	1.6657	9.9	(3,1,0)
55.54	1.6547	10.6	(2,2,3)
56.09	1.6398	9.3	(0,0,4)
56.28	1.6345	1.7	(3,3,1)
57.05	1.6144	21.4	(3,1,1)
57.39	1.6057	5.3	(3,2,2)
60.95	1.5201	7.4	(1,0,4)
61.82	1.5007	2.8	(3,3,2)
62.48	1.4864	13.0	(2,0,3)

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Energy Properties

Formation Energy/atom

-0.86389

eV/atom

Energy/atom

-20.13200

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.1320

eV/atom

Volume/atom

18.36

Å³

c/a Ratio

1.1871

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

0.7011

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.719%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3971

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.523

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)

aaadmqts aaaelzjy aaaeuqtr aaafablu aaafbyny

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972423

Reference Citation

The crystal structure and related material properties of TbGa2Pd were obtained from the Materials Project database (MP-ID: mp-972423, 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_TbGa2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52525278
_cell_length_b   5.52525278
_cell_length_c   6.55914036
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   47.19669875
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbGa2Pd
_chemical_formula_sum   'Tb2 Ga4 Pd2'
_cell_volume   146.91436112
_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  0.41077075  0.41077075  0.25000100  1.0
  Tb  Tb1  1  0.58922825  0.58922825  0.75000100  1.0
  Ga  Ga2  1  0.12724822  0.12724822  0.05501314  1.0
  Ga  Ga3  1  0.87275278  0.87275278  0.55501314  1.0
  Ga  Ga4  1  0.87275278  0.87275278  0.94498586  1.0
  Ga  Ga5  1  0.12724822  0.12724822  0.44498586  1.0
  Pd  Pd6  1  0.70040779  0.70040779  0.25000100  1.0
  Pd  Pd7  1  0.29959321  0.29959321  0.75000100  1.0

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