La2ThBi3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248478 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

La2ThBi3

MP-ID

mp-3248478

Elements

Sites

Density

8.7805

g/cm³

Volume

214.99

Å³

Cell a

8.0801

Cell b

8.0801

Cell c

8.0801

α Angle

146.46

β Angle

131.89

γ Angle

59.92

Space Group

Immm

Point Group

mmm

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
12.65	7.0005	2.1	(1,1,-1)
14.86	5.9604	2.8	(0,1,-1)
23.36	3.8081	1.6	(1,2,-2)
23.38	3.8055	1.6	(1,-1,0)
27.03	3.2984	100.0	(2,1,-2)
27.07	3.2936	49.9	(1,-1,1)
34.82	2.5762	1.0	(3,1,-2)
38.58	2.3335	19.7	(3,3,-3)
38.62	2.3311	19.8	(1,-1,-1)
38.63	2.3306	79.2	(3,0,-1)
47.77	1.9040	21.7	(2,4,-4)
47.80	1.9027	10.9	(2,-2,0)
47.80	1.9027	10.9	(0,0,2)
55.74	1.6492	13.8	(4,2,-4)
55.83	1.6468	6.9	(2,-2,2)
62.99	1.4757	4.8	(5,4,-5)
62.99	1.4757	4.8	(4,5,-4)
63.04	1.4746	4.8	(5,1,-3)
63.04	1.4746	9.6	(1,5,-3)
63.04	1.4746	4.8	(3,3,-1)
63.05	1.4745	4.8	(3,0,-3)
63.05	1.4745	4.8	(0,3,0)
63.10	1.4734	9.6	(1,-4,3)
63.10	1.4734	9.6	(0,3,-4)

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Energy Properties

Formation Energy/atom

-1.12700

eV/atom

Energy/atom

-52.53894

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-52.5389

eV/atom

Volume/atom

35.83

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

Bi · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.3930

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.035%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4318

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.874

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

Bi-rich Multi-Component

Matrix Element

Bi · 0.500

Related Tasks

Related computation task IDs (1)

aaahcvlm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248478

Reference Citation

The crystal structure and related material properties of La2ThBi3 were obtained from the Materials Project database (MP-ID: mp-3248478, 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_La2ThBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.08008343
_cell_length_b   8.08008339
_cell_length_c   8.08008339
_cell_angle_alpha   146.46364815
_cell_angle_beta   131.89003223
_cell_angle_gamma   59.91803144
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ThBi3
_chemical_formula_sum   'La2 Th1 Bi3'
_cell_volume   214.98659983
_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  0.66800478  0.66800478  0.00000000  1.0
  La  La1  1  0.33199522  0.33199522  1.00000000  1.0
  Th  Th2  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi3  1  0.50000000  0.00000000  0.50000000  1.0
  Bi  Bi4  1  0.16275764  0.66275764  0.50000000  1.0
  Bi  Bi5  1  0.83724236  0.33724236  0.50000000  1.0

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