LaTh(BRu)4

High-Entropy Materials HEA

MP-ID: mp-3248928 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

LaTh(BRu)4

MP-ID

mp-3248928

Elements

Sites

Density

9.0596

g/cm³

Volume

150.02

Å³

Cell a

6.8086

Cell b

6.0281

Cell c

5.5876

α Angle

71.65

β Angle

57.18

γ Angle

51.17

Space Group

F222

Point Group

222

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
17.48	5.0731	5.7	(1,1,0)
18.91	4.6923	15.5	(1,1,1)
19.55	4.5409	4.5	(1,0,1)
26.34	3.3835	48.0	(0,1,-1)
27.39	3.2560	2.1	(0,1,1)
31.39	2.8498	100.0	(1,2,0)
31.39	2.8498	100.0	(1,1,-1)
32.68	2.7402	20.3	(1,2,1)
32.68	2.7402	20.3	(1,0,-1)
33.83	2.6499	7.4	(2,1,2)
33.88	2.6461	94.3	(1,1,2)
33.88	2.6461	94.3	(1,-1,0)
38.37	2.3461	3.6	(2,2,2)
39.70	2.2705	63.5	(2,0,2)
40.75	2.2145	1.5	(1,2,-1)
42.41	2.1314	73.9	(0,2,-1)
42.41	2.1314	24.6	(3,1,1)
43.68	2.0724	1.3	(1,-1,2)
43.80	2.0670	1.8	(0,2,1)
48.02	1.8947	34.5	(3,2,0)
50.99	1.7909	25.8	(2,3,2)
50.99	1.7909	25.8	(2,0,-1)
52.33	1.7483	17.3	(3,2,3)
52.66	1.7380	2.2	(2,2,3)

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Energy Properties

Formation Energy/atom

-0.62702

eV/atom

Energy/atom

-24.05738

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.0574

eV/atom

Volume/atom

15.00

Å³

c/a Ratio

0.8207

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

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1936

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9232

J/mol·K

Ω Parameter

1.4311

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.482%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3776

smaller = more stable mixing

VEC

4.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwcu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248928

Reference Citation

The crystal structure and related material properties of LaTh(BRu)4 were obtained from the Materials Project database (MP-ID: mp-3248928, 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_LaTh(BRu)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80856881
_cell_length_b   6.02814368
_cell_length_c   5.58764127
_cell_angle_alpha   71.65416929
_cell_angle_beta   57.17982341
_cell_angle_gamma   51.16599747
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTh(BRu)4
_chemical_formula_sum   'La1 Th1 B4 Ru4'
_cell_volume   150.01681996
_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
  Th  Th1  1  0.25000000  0.25000000  0.25000000  1.0
  B  B2  1  0.31892538  0.68107462  0.31892538  1.0
  B  B3  1  0.68107462  0.31892538  0.68107462  1.0
  B  B4  1  0.57022456  0.92977544  0.57022456  1.0
  B  B5  1  0.92977544  0.57022456  0.92977544  1.0
  Ru  Ru6  1  0.63665499  0.63665499  0.36334501  1.0
  Ru  Ru7  1  0.36334501  0.36334501  0.63665499  1.0
  Ru  Ru8  1  0.61337299  0.61337299  0.88662701  1.0
  Ru  Ru9  1  0.88662701  0.88662701  0.61337299  1.0

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