LaThBe26

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294896 · Space group: F432 (#209)

Materials Project API

Basic Information

Formula

LaThBe26

MP-ID

mp-3294896

Elements

Sites

Density

3.5887

g/cm³

Volume

280.07

Å³

Cell a

7.3439

Cell b

7.3439

Cell c

7.3439

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F432

Point Group

432

Crystal System

Cubic

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
14.77	5.9962	12.1	(1,0,0)
17.08	5.1929	90.5	(1,1,0)
24.24	3.6719	100.0	(1,0,-1)
28.50	3.1314	8.0	(2,1,0)
29.80	2.9981	32.9	(2,0,0)
29.80	2.9981	11.0	(0,0,2)
34.54	2.5965	22.1	(2,2,0)
37.76	2.3827	4.1	(2,0,-1)
38.78	2.3223	23.6	(2,-1,1)
38.78	2.3223	47.3	(3,2,1)
42.65	2.1200	24.6	(3,0,1)
42.65	2.1200	34.4	(3,3,2)
45.37	1.9988	3.4	(3,0,0)
49.66	1.8360	2.2	(2,-2,0)
49.66	1.8360	11.1	(4,2,2)
52.10	1.7555	3.2	(3,-1,1)
52.10	1.7555	1.9	(3,1,-1)
52.89	1.7310	21.0	(3,0,-1)
52.89	1.7310	3.4	(1,0,-3)
56.00	1.6421	4.3	(3,-1,2)
56.00	1.6421	21.3	(4,3,1)
58.99	1.5657	8.4	(4,0,2)
58.99	1.5657	8.4	(4,2,0)
61.90	1.4991	1.8	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.15738

eV/atom

Energy/atom

-7.87192

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.8719

eV/atom

Volume/atom

10.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Be · 0.929

Element Family

Alkali-AlkEarth

Solute Fraction

0.071

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.3068

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

2.5510

J/mol·K

Ω Parameter

3.5762

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.651%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0990

smaller = more stable mixing

VEC

2.036

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.118

kJ/mol; negative = exothermic mixing

Entropy Norm

0.2793

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.638

Family

Be-rich Multi-Component

Matrix Element

Be · 0.929

Related Tasks

Related computation task IDs (1)

aaahfmcu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294896

Reference Citation

The crystal structure and related material properties of LaThBe26 were obtained from the Materials Project database (MP-ID: mp-3294896, 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_LaThBe26
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34386590
_cell_length_b   7.34386623
_cell_length_c   7.34386519
_cell_angle_alpha   60.00000015
_cell_angle_beta   59.99999864
_cell_angle_gamma   60.00000323
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaThBe26
_chemical_formula_sum   'La1 Th1 Be26'
_cell_volume   280.06523382
_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  0.50000000  0.50000000  0.50000000  1.0
  Th  Th1  1  0.00000000  0.00000000  0.00000000  1.0
  Be  Be2  1  0.53869319  0.31169257  0.96306428  1.0
  Be  Be3  1  0.96306428  0.18654896  0.53869319  1.0
  Be  Be4  1  0.31169257  0.53869319  0.18654896  1.0
  Be  Be5  1  0.18654896  0.96306428  0.31169257  1.0
  Be  Be6  1  0.03693572  0.68830743  0.46130681  1.0
  Be  Be7  1  0.46130681  0.81345104  0.03693572  1.0
  Be  Be8  1  0.68830743  0.03693572  0.81345104  1.0
  Be  Be9  1  0.81345104  0.46130681  0.68830743  1.0
  Be  Be10  1  0.96306428  0.53869319  0.31169257  1.0
  Be  Be11  1  0.53869319  0.96306428  0.18654896  1.0
  Be  Be12  1  0.18654896  0.31169257  0.53869319  1.0
  Be  Be13  1  0.31169257  0.18654896  0.96306428  1.0
  Be  Be14  1  0.46130681  0.03693572  0.68830743  1.0
  Be  Be15  1  0.03693572  0.46130681  0.81345104  1.0
  Be  Be16  1  0.81345104  0.68830743  0.03693572  1.0
  Be  Be17  1  0.68830743  0.81345104  0.46130681  1.0
  Be  Be18  1  0.31169257  0.96306428  0.53869319  1.0
  Be  Be19  1  0.18654896  0.53869319  0.96306428  1.0
  Be  Be20  1  0.53869319  0.18654896  0.31169257  1.0
  Be  Be21  1  0.96306428  0.31169257  0.18654896  1.0
  Be  Be22  1  0.68830743  0.46130681  0.03693572  1.0
  Be  Be23  1  0.81345104  0.03693572  0.46130681  1.0
  Be  Be24  1  0.03693572  0.81345104  0.68830743  1.0
  Be  Be25  1  0.46130681  0.68830743  0.81345104  1.0
  Be  Be26  1  0.25000000  0.25000000  0.25000000  1.0
  Be  Be27  1  0.75000000  0.75000000  0.75000000  1.0

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