Tb2Ga5Ir3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294802 · Space group: Ibam (#72)

Materials Project API

Basic Information

Formula

Tb2Ga5Ir3

MP-ID

mp-3294802

Elements

Sites

Density

11.6020

g/cm³

Volume

355.84

Å³

Cell a

8.5301

Cell b

8.5301

Cell c

8.5301

α Angle

141.08

β Angle

109.54

γ Angle

83.54

Space Group

Ibam

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
18.03	4.9209	9.7	(1,-1,1)
22.83	3.8949	42.1	(1,2,-2)
22.85	3.8924	4.5	(0,2,-2)
24.94	3.5707	13.9	(1,0,1)
28.05	3.1809	14.9	(2,2,-2)
28.09	3.1767	4.8	(1,-2,2)
31.48	2.8417	15.6	(1,-1,-1)
33.55	2.6715	2.9	(2,2,-1)
33.55	2.6714	40.4	(1,3,-3)
33.57	2.6694	28.0	(0,1,1)
34.57	2.5949	3.0	(0,3,-3)
34.57	2.5946	8.4	(0,2,0)
34.57	2.5943	100.0	(2,0,1)
36.47	2.4637	4.9	(2,3,-3)
36.51	2.4608	23.8	(0,0,2)
36.51	2.4608	23.8	(2,-2,0)
36.52	2.4605	8.4	(2,-2,2)
39.24	2.2956	20.5	(1,2,0)
39.25	2.2951	5.3	(1,1,1)
39.26	2.2948	2.0	(1,-3,3)
40.58	2.2232	15.6	(2,-1,2)
40.58	2.2232	15.6	(2,-3,2)
42.64	2.1206	14.5	(3,3,-3)
42.67	2.1192	74.5	(1,3,-1)

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Energy Properties

Formation Energy/atom

-0.86853

eV/atom

Energy/atom

-28.54301

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.5430

eV/atom

Volume/atom

17.79

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

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

1.0297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5605

J/mol·K

Ω Parameter

2.0254

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.065%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3819

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.490

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9372

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.480

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.500

Related Tasks

Related computation task IDs (1)

aaahflze

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294802

Reference Citation

The crystal structure and related material properties of Tb2Ga5Ir3 were obtained from the Materials Project database (MP-ID: mp-3294802, 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

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Raw CIF Data

# generated using pymatgen
data_Tb2Ga5Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53009671
_cell_length_b   8.53009704
_cell_length_c   8.53009698
_cell_angle_alpha   141.08164762
_cell_angle_beta   109.53614833
_cell_angle_gamma   83.54380690
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Ga5Ir3
_chemical_formula_sum   'Tb4 Ga10 Ir6'
_cell_volume   355.84222121
_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  0.41198755  0.64038920  0.77159936  1.0
  Tb  Tb1  1  0.58801245  0.35961080  0.22840064  1.0
  Tb  Tb2  1  0.13121016  0.85961080  0.27159936  1.0
  Tb  Tb3  1  0.86878984  0.14038920  0.72840064  1.0
  Ga  Ga4  1  0.73623139  0.91195536  0.82427703  1.0
  Ga  Ga5  1  0.26376861  0.08804464  0.17572297  1.0
  Ga  Ga6  1  0.91232167  0.58804464  0.32427703  1.0
  Ga  Ga7  1  0.08767833  0.41195536  0.67572297  1.0
  Ga  Ga8  1  0.20384452  0.95384452  0.75000000  1.0
  Ga  Ga9  1  0.79615548  0.54615548  0.75000000  1.0
  Ga  Ga10  1  0.79615548  0.04615548  0.25000000  1.0
  Ga  Ga11  1  0.20384452  0.45384452  0.25000000  1.0
  Ga  Ga12  1  0.50000000  0.75000000  0.25000000  1.0
  Ga  Ga13  1  0.50000000  0.25000000  0.75000000  1.0
  Ir  Ir14  1  0.00000000  0.75000000  0.75000000  1.0
  Ir  Ir15  1  0.00000000  0.25000000  0.25000000  1.0
  Ir  Ir16  1  0.44107526  0.84955314  0.59152112  1.0
  Ir  Ir17  1  0.55892474  0.15044686  0.40847888  1.0
  Ir  Ir18  1  0.74196898  0.65044686  0.09152112  1.0
  Ir  Ir19  1  0.25803102  0.34955314  0.90847888  1.0

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