LaBPt3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018633 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

LaBPt3

MP-ID

mp-1018633

Elements

Sites

Density

14.0294

g/cm³

Volume

86.99

Å³

Cell a

4.4309

Cell b

4.4309

Cell c

4.4309

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
20.04	4.4309	2.4	(1,0,0)
28.49	3.1331	1.1	(1,1,0)
35.08	2.5582	100.0	(1,1,1)
40.73	2.2155	52.2	(2,0,0)
45.79	1.9816	1.2	(2,1,0)
58.96	1.5666	35.5	(2,2,0)
70.49	1.3360	40.4	(3,1,1)
74.13	1.2791	12.1	(2,2,2)
88.21	1.1077	6.0	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.78325

eV/atom

Energy/atom

-39.09411

eV/atom

Energy above Hull

0.1697

eV/atom

Uncorrected Energy

-6.6519

eV/atom

Volume/atom

17.40

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

155.423

GPa

G_VRH

-148.566

GPa

Young's Modulus E

GPa

Poisson Ratio ν

1.201

Pugh Ratio K/G

-1.046

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.820

Lame λ

254.467

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.600

Element Family

5d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.3557

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.681%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4575

smaller = more stable mixing

VEC

7.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.929

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.461

Family

Interstitial Alloy

Matrix Element

Pt · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-4.8200

Homogeneous Poisson ν

1.2010

Homogeneity

1.2010

Related Tasks

Related computation task IDs (5)

aaaddqic aaadntxr aaadunzu aaaeteeq aaafizxl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018633

Reference Citation

The crystal structure and related material properties of LaBPt3 were obtained from the Materials Project database (MP-ID: mp-1018633, 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_LaBPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43091000
_cell_length_b   4.43091000
_cell_length_c   4.43091000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBPt3
_chemical_formula_sum   'La1 B1 Pt3'
_cell_volume   86.99189398
_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
  B  B1  1  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt2  1  0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt3  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt4  1  0.50000000  0.00000000  0.50000000  1.0

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