Ti2GaH

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201602 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Ti2GaH

MP-ID

mp-3201602

Elements

Sites

Density

5.4299

g/cm³

Volume

101.81

Å³

Cell a

5.1393

Cell b

5.1393

Cell c

5.1393

α Angle

104.48

β Angle

104.48

γ Angle

119.98

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

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
19.95	4.4504	30.9	(0,0,1)
19.95	4.4504	30.9	(1,-1,0)
28.36	3.1469	9.9	(1,-1,-1)
28.36	3.1469	9.9	(1,-1,1)
34.91	2.5703	1.7	(1,1,-1)
36.39	2.4688	100.0	(1,0,1)
36.39	2.4688	60.0	(2,-1,-1)
40.53	2.2258	84.9	(0,2,-1)
40.53	2.2258	28.3	(2,0,-1)
40.54	2.2252	22.7	(0,0,2)
40.54	2.2252	22.7	(2,-2,0)
45.57	1.9907	99.4	(2,0,0)
45.58	1.9903	59.6	(1,-1,2)
45.58	1.9903	59.6	(2,-2,1)
54.55	1.6823	12.4	(1,1,-3)
54.55	1.6823	4.1	(3,-1,-1)
58.67	1.5737	3.2	(2,0,1)
58.67	1.5737	1.1	(3,-1,-2)
63.57	1.4636	13.3	(1,2,0)
63.57	1.4636	13.3	(2,1,-3)
63.58	1.4633	12.8	(2,-1,2)
63.58	1.4633	4.3	(3,-2,-2)
66.43	1.4073	12.0	(1,-1,3)
66.43	1.4073	12.0	(3,-3,1)

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Energy Properties

Formation Energy/atom

-0.55197

eV/atom

Energy/atom

-10.74532

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.7453

eV/atom

Volume/atom

12.73

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ti · 0.500

Element Family

3d-TM

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

1.7507

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.225%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2703

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.183

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Related Tasks

Related computation task IDs (1)

aaahaeco

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201602

Reference Citation

The crystal structure and related material properties of Ti2GaH were obtained from the Materials Project database (MP-ID: mp-3201602, 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_Ti2GaH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13929192
_cell_length_b   5.13929250
_cell_length_c   5.13929299
_cell_angle_alpha   104.48495575
_cell_angle_beta   104.48495304
_cell_angle_gamma   119.98335555
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GaH
_chemical_formula_sum   'Ti4 Ga2 H2'
_cell_volume   101.81404098
_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
  Ti  Ti0  1  0.15776959  0.65776959  0.81554119  1.0
  Ti  Ti1  1  0.84223041  0.34223041  0.18445881  1.0
  Ti  Ti2  1  0.34223041  0.15776959  0.50000000  1.0
  Ti  Ti3  1  0.65776959  0.84223041  0.50000000  1.0
  Ga  Ga4  1  0.25000000  0.25000000  0.00000000  1.0
  Ga  Ga5  1  0.75000000  0.75000000  0.00000000  1.0
  H  H6  1  0.75000000  0.25000000  0.50000000  1.0
  H  H7  1  0.25000000  0.75000000  0.50000000  1.0

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