LaTh(NiH4)2

High-Entropy Materials HEA

MP-ID: mp-3251546 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaTh(NiH4)2

MP-ID

mp-3251546

Elements

Sites

Density

7.3983

g/cm³

Volume

111.42

Å³

Cell a

6.2429

Cell b

6.2429

Cell c

4.8395

α Angle

90.00

β Angle

90.00

γ Angle

143.79

Space Group

Amm2

Point Group

mm2

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
14.93	5.9339	8.7	(1,-1,0)
18.33	4.8395	5.1	(0,0,1)
23.72	3.7503	43.8	(1,-1,1)
24.13	3.6878	15.2	(1,0,0)
30.12	2.9669	42.4	(2,-2,0)
30.48	2.9332	100.0	(1,0,1)
32.32	2.7700	13.7	(2,-1,0)
32.32	2.7700	13.7	(1,-2,0)
35.49	2.5294	10.2	(2,-2,1)
37.16	2.4197	29.9	(0,0,2)
37.41	2.4040	61.0	(2,-1,1)
40.25	2.2406	1.7	(1,-1,2)
44.76	2.0247	1.5	(3,-2,0)
44.80	2.0231	7.2	(1,0,2)
46.83	1.9399	16.4	(1,1,0)
48.55	1.8752	23.3	(2,-2,2)
48.75	1.8678	18.2	(3,-2,1)
49.80	1.8309	10.8	(3,-3,1)
50.05	1.8223	17.0	(2,-1,2)
53.16	1.7231	5.4	(2,0,1)
53.16	1.7231	5.4	(0,2,1)
56.69	1.6237	7.2	(3,-1,0)
56.69	1.6237	7.2	(1,-3,0)
59.37	1.5567	4.0	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.50915

eV/atom

Energy/atom

-13.41118

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.4112

eV/atom

Volume/atom

9.28

Å³

c/a Ratio

0.7752

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

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

2.8100

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

93.867%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3690

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczzm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251546

Reference Citation

The crystal structure and related material properties of LaTh(NiH4)2 were obtained from the Materials Project database (MP-ID: mp-3251546, 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_LaTh(NiH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24291620
_cell_length_b   6.24291594
_cell_length_c   4.83944825
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   143.79260383
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTh(NiH4)2
_chemical_formula_sum   'La1 Th1 Ni2 H8'
_cell_volume   111.41535305
_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  0.86642379  0.13357621  0.75000000  1.0
  Th  Th1  1  0.13171168  0.86828832  0.25000000  1.0
  Ni  Ni2  1  0.59152564  0.40847436  0.75000000  1.0
  Ni  Ni3  1  0.40997766  0.59002234  0.25000000  1.0
  H  H4  1  0.08945818  0.91054182  0.75000000  1.0
  H  H5  1  0.92106022  0.07893978  0.25000000  1.0
  H  H6  1  0.68665814  0.31334186  0.50142336  1.0
  H  H7  1  0.30770999  0.69229001  0.48168107  1.0
  H  H8  1  0.68665814  0.31334186  0.99857664  1.0
  H  H9  1  0.30770999  0.69229001  0.01831893  1.0
  H  H10  1  0.50055329  0.49944671  0.00113826  1.0
  H  H11  1  0.50055329  0.49944671  0.49886174  1.0

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