Tm2HfGa5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295225 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Tm2HfGa5

MP-ID

mp-3295225

Elements

Sites

Density

9.4811

g/cm³

Volume

605.97

Å³

Cell a

5.8706

Cell b

9.2726

Cell c

11.1320

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
17.88	4.9601	4.8	(1,1,0)
18.59	4.7722	3.5	(0,1,2)
19.14	4.6363	2.5	(0,2,0)
19.59	4.5307	1.7	(1,1,1)
24.03	3.7031	3.4	(1,1,2)
25.00	3.5623	6.4	(0,2,2)
25.76	3.4584	33.3	(1,2,1)
28.46	3.1366	14.6	(1,0,3)
29.33	3.0455	66.3	(1,2,2)
30.08	2.9712	7.5	(1,1,3)
31.52	2.8383	44.2	(2,0,1)
32.16	2.7830	15.7	(0,0,4)
32.74	2.7350	8.4	(1,3,0)
33.00	2.7140	36.3	(2,1,1)
33.15	2.7022	30.4	(0,3,2)
33.62	2.6655	20.2	(0,1,4)
33.75	2.6560	2.4	(1,3,1)
34.52	2.5979	79.3	(1,2,3)
35.70	2.5147	49.8	(1,0,4)
35.92	2.5002	1.2	(2,1,2)
36.22	2.4800	2.6	(2,2,0)
36.61	2.4546	7.8	(1,3,2)
37.04	2.4271	9.7	(1,1,4)
37.14	2.4207	100.0	(2,2,1)

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Energy Properties

Formation Energy/atom

-0.67345

eV/atom

Energy/atom

-22.24938

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.2494

eV/atom

Volume/atom

18.94

Å³

c/a Ratio

1.8962

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.625

Element Family

PostTransition-Noble

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

1.5502

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.761%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2634

smaller = more stable mixing

VEC

5.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.621

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.546

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.625

Related Tasks

Related computation task IDs (1)

aaahfmpl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295225

Reference Citation

The crystal structure and related material properties of Tm2HfGa5 were obtained from the Materials Project database (MP-ID: mp-3295225, 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_Tm2HfGa5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87060034
_cell_length_b   9.27256368
_cell_length_c   11.13195574
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2HfGa5
_chemical_formula_sum   'Tm8 Hf4 Ga20'
_cell_volume   605.97374904
_cell_formula_units_Z   4
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
  Tm  Tm0  1  0.88634294  0.50699747  0.35249406  1.0
  Tm  Tm1  1  0.61365706  0.99300253  0.85249406  1.0
  Tm  Tm2  1  0.11365706  0.00699747  0.64750594  1.0
  Tm  Tm3  1  0.38634294  0.49300253  0.14750594  1.0
  Tm  Tm4  1  0.11365706  0.49300253  0.64750594  1.0
  Tm  Tm5  1  0.38634294  0.00699747  0.14750594  1.0
  Tm  Tm6  1  0.88634294  0.99300253  0.35249406  1.0
  Tm  Tm7  1  0.61365706  0.50699747  0.85249406  1.0
  Hf  Hf8  1  0.85769097  0.75000000  0.07542188  1.0
  Hf  Hf9  1  0.64230903  0.75000000  0.57542188  1.0
  Hf  Hf10  1  0.14230903  0.25000000  0.92457812  1.0
  Hf  Hf11  1  0.35769097  0.25000000  0.42457812  1.0
  Ga  Ga12  1  0.87510680  0.05317967  0.08914365  1.0
  Ga  Ga13  1  0.62489320  0.44682033  0.58914365  1.0
  Ga  Ga14  1  0.12489320  0.55317967  0.91085635  1.0
  Ga  Ga15  1  0.37510680  0.94682033  0.41085635  1.0
  Ga  Ga16  1  0.12489320  0.94682033  0.91085635  1.0
  Ga  Ga17  1  0.37510680  0.55317967  0.41085635  1.0
  Ga  Ga18  1  0.87510680  0.44682033  0.08914365  1.0
  Ga  Ga19  1  0.62489320  0.05317967  0.58914365  1.0
  Ga  Ga20  1  0.16241495  0.75000000  0.25459243  1.0
  Ga  Ga21  1  0.33758505  0.75000000  0.75459243  1.0
  Ga  Ga22  1  0.83758505  0.25000000  0.74540757  1.0
  Ga  Ga23  1  0.66241495  0.25000000  0.24540757  1.0
  Ga  Ga24  1  0.39219789  0.75000000  0.00100360  1.0
  Ga  Ga25  1  0.10780211  0.75000000  0.50100360  1.0
  Ga  Ga26  1  0.60780211  0.25000000  0.99899640  1.0
  Ga  Ga27  1  0.89219789  0.25000000  0.49899640  1.0
  Ga  Ga28  1  0.60466812  0.75000000  0.29330385  1.0
  Ga  Ga29  1  0.89533188  0.75000000  0.79330385  1.0
  Ga  Ga30  1  0.39533188  0.25000000  0.70669615  1.0
  Ga  Ga31  1  0.10466812  0.25000000  0.20669615  1.0

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