LiTaH4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202086 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

LiTaH4

MP-ID

mp-3202086

Elements

Sites

Density

6.9129

g/cm³

Volume

46.10

Å³

Cell a

5.8749

Cell b

5.8749

Cell c

5.8749

α Angle

30.43

β Angle

30.43

γ Angle

30.43

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
15.83	5.5987	100.0	(1,1,1)
31.97	2.7993	20.4	(2,2,2)
33.99	2.6373	31.5	(1,0,0)
33.99	2.6373	15.8	(0,0,1)
35.27	2.5449	48.3	(1,1,0)
40.01	2.2533	21.5	(2,1,1)
40.01	2.2533	10.7	(1,1,2)
43.28	2.0904	24.3	(2,2,1)
48.80	1.8662	5.8	(3,3,3)
51.18	1.7848	10.0	(3,2,2)
51.18	1.7848	5.0	(2,2,3)
55.69	1.6505	13.6	(3,3,2)
60.00	1.5418	3.6	(1,-1,0)
60.00	1.5418	7.2	(1,0,-1)
62.48	1.4864	5.5	(2,0,1)
62.48	1.4864	8.3	(2,1,0)
62.48	1.4864	2.8	(1,0,2)
65.67	1.4218	5.4	(4,3,3)
65.67	1.4218	2.7	(3,3,4)
66.84	1.3997	2.5	(4,4,4)
69.62	1.3505	8.9	(3,2,1)
69.62	1.3505	4.5	(2,1,3)
70.79	1.3310	3.8	(1,-1,1)
70.79	1.3310	1.9	(1,1,-1)

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Energy Properties

Formation Energy/atom

-0.24237

eV/atom

Energy/atom

-11.04221

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.0422

eV/atom

Volume/atom

7.68

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

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

6.4836

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

88.161%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4768

smaller = more stable mixing

VEC

1.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.705

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.626

Family

H-rich Multi-Component

Matrix Element

H · 0.667

Related Tasks

Related computation task IDs (1)

aaahaeve

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202086

Reference Citation

The crystal structure and related material properties of LiTaH4 were obtained from the Materials Project database (MP-ID: mp-3202086, 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_LiTaH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87489956
_cell_length_b   5.87489952
_cell_length_c   5.87489888
_cell_angle_alpha   30.42886917
_cell_angle_beta   30.42886984
_cell_angle_gamma   30.42887372
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaH4
_chemical_formula_sum   'Li1 Ta1 H4'
_cell_volume   46.10103076
_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
  Li  Li0  1  0.50000000  0.50000000  0.50000000  1.0
  Ta  Ta1  1  0.00000000  0.00000000  0.00000000  1.0
  H  H2  1  0.62203236  0.62203236  0.62203236  1.0
  H  H3  1  0.11299230  0.11299230  0.11299230  1.0
  H  H4  1  0.88700770  0.88700770  0.88700770  1.0
  H  H5  1  0.37796764  0.37796764  0.37796764  1.0

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