Ti3AlH

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200664 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ti3AlH

MP-ID

mp-3200664

Elements

Sites

Density

4.2385

g/cm³

Volume

67.23

Å³

Cell a

4.0661

Cell b

4.0661

Cell c

4.0661

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
21.86	4.0661	6.1	(1,0,0)
31.11	2.8752	3.5	(1,1,0)
38.34	2.3476	100.0	(1,1,1)
44.57	2.0331	48.6	(2,0,0)
50.17	1.8184	1.9	(2,1,0)
55.34	1.6600	1.1	(2,1,1)
64.86	1.4376	28.6	(2,2,0)
77.93	1.2260	31.8	(3,1,1)
82.11	1.1738	9.3	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.40188

eV/atom

Energy/atom

-10.20198

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.2020

eV/atom

Volume/atom

13.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Ti · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.7429

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.758%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2584

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.699

Family

Ti-based Alloy

Matrix Element

Ti · 0.600

Related Tasks

Related computation task IDs (1)

aaahacsm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200664

Reference Citation

The crystal structure and related material properties of Ti3AlH were obtained from the Materials Project database (MP-ID: mp-3200664, 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_Ti3AlH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06609241
_cell_length_b   4.06609241
_cell_length_c   4.06609241
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3AlH
_chemical_formula_sum   'Ti3 Al1 H1'
_cell_volume   67.22514280
_cell_formula_units_Z   1
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  0.49999900  0.49999900  0.00000000  1.0
  Ti  Ti1  1  0.49999900  0.00000000  0.49999900  1.0
  Ti  Ti2  1  0.00000000  0.49999900  0.49999900  1.0
  Al  Al3  1  0.00000000  0.00000000  0.00000000  1.0
  H  H4  1  0.49999900  0.49999900  0.49999900  1.0

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