LaTa3(NiH6)2

High-Entropy Materials HEA

MP-ID: mp-3294793 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

LaTa3(NiH6)2

MP-ID

mp-3294793

Elements

Sites

Density

9.3537

g/cm³

Volume

144.02

Å³

Cell a

6.0024

Cell b

6.0024

Cell c

4.6157

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
17.06	5.1982	18.6	(1,0,-1,0)
19.23	4.6157	26.9	(0,0,0,1)
25.81	3.4514	72.2	(1,0,-1,1)
29.77	3.0012	3.1	(2,-1,-1,0)
34.51	2.5991	32.9	(2,0,-2,0)
34.51	2.5991	65.8	(2,-2,0,0)
35.68	2.5161	100.0	(2,-1,-1,1)
39.03	2.3078	40.6	(0,0,0,2)
39.80	2.2647	26.8	(2,0,-2,1)
39.80	2.2647	53.6	(2,-2,0,1)
42.88	2.1093	3.4	(1,0,-1,2)
46.21	1.9647	1.2	(3,-1,-2,0)
46.21	1.9647	1.2	(2,-3,1,0)
49.84	1.8295	1.4	(2,-1,-1,2)
50.48	1.8078	15.9	(3,-1,-2,1)
50.48	1.8078	8.0	(2,-3,1,1)
53.07	1.7257	40.9	(2,0,-2,2)
53.07	1.7257	20.5	(0,2,-2,2)
56.75	1.6222	8.6	(3,0,-3,1)
56.75	1.6222	17.2	(3,-3,0,1)
60.14	1.5386	1.4	(0,0,0,3)
61.83	1.5006	21.9	(4,-2,-2,0)
61.83	1.5006	11.0	(2,-4,2,0)
62.04	1.4960	1.7	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.31714

eV/atom

Energy/atom

-13.70298

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.7030

eV/atom

Volume/atom

8.00

Å³

c/a Ratio

0.7690

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

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

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

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

2.7464

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

89.981%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3378

smaller = more stable mixing

VEC

2.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.405

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflyv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294793

Reference Citation

The crystal structure and related material properties of LaTa3(NiH6)2 were obtained from the Materials Project database (MP-ID: mp-3294793, 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_LaTa3(NiH6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00237654
_cell_length_b   6.00237532
_cell_length_c   4.61564513
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999580
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTa3(NiH6)2
_chemical_formula_sum   'La1 Ta3 Ni2 H12'
_cell_volume   144.01556902
_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
  La  La0  1  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta1  1  0.50000000  0.00000000  0.50000000  1.0
  Ta  Ta2  1  0.00000000  0.50000000  0.50000000  1.0
  Ta  Ta3  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni4  1  0.66666700  0.33333300  0.00000000  1.0
  Ni  Ni5  1  0.33333300  0.66666700  0.00000000  1.0
  H  H6  1  0.79298811  0.58597722  0.75453361  1.0
  H  H7  1  0.20701189  0.41402278  0.24546639  1.0
  H  H8  1  0.20701189  0.79298811  0.24546639  1.0
  H  H9  1  0.79298811  0.20701189  0.24546639  1.0
  H  H10  1  0.58597722  0.79298811  0.24546639  1.0
  H  H11  1  0.41402278  0.20701189  0.24546639  1.0
  H  H12  1  0.41402278  0.20701189  0.75453361  1.0
  H  H13  1  0.20701189  0.41402278  0.75453361  1.0
  H  H14  1  0.79298811  0.20701189  0.75453361  1.0
  H  H15  1  0.58597722  0.79298811  0.75453361  1.0
  H  H16  1  0.79298811  0.58597722  0.24546639  1.0
  H  H17  1  0.20701189  0.79298811  0.75453361  1.0

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