LaPt3C

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1017582 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

LaPt3C

MP-ID

mp-1017582

Elements

Sites

Density

14.2843

g/cm³

Volume

85.58

Å³

Cell a

4.4068

Cell b

4.4068

Cell c

4.4068

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 8)

2θ	d (Å)	I	hkl
20.15	4.4068	2.7	(1,0,0)
35.28	2.5443	100.0	(1,1,1)
40.96	2.2034	52.8	(2,0,0)
46.06	1.9708	1.2	(2,1,0)
59.31	1.5580	35.8	(2,2,0)
70.93	1.3287	40.4	(3,1,1)
74.60	1.2721	12.2	(2,2,2)
88.81	1.1017	6.1	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.32145

eV/atom

Energy/atom

-39.15248

eV/atom

Energy above Hull

0.5133

eV/atom

Uncorrected Energy

-6.6936

eV/atom

Volume/atom

17.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0482

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000560

μB/Å³

Elastic Properties

K_VRH

164.429

GPa

G_VRH

182.192

GPa

Young's Modulus E

399.152

GPa

Poisson Ratio ν

0.095

Pugh Ratio K/G

0.903

Vickers Hardness Est.

44.377

GPa

Ductility

Ductile

Anisotropy

-5.264

Lame λ

42.968

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

0.3511

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.100%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5098

smaller = more stable mixing

VEC

7.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.134

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

Interstitial Alloy

Matrix Element

Pt · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-5.2640

Homogeneous Poisson ν

0.0950

Debye Temperature

450.7

Sound Velocity

3,902.6

m/s

Homogeneity

0.0950

Related Tasks

Related computation task IDs (5)

aaadcshe aaadnutb aaadwkch aaaetglo aaafizto

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017582

Reference Citation

The crystal structure and related material properties of LaPt3C were obtained from the Materials Project database (MP-ID: mp-1017582, 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_LaPt3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.40679400
_cell_length_b   4.40679400
_cell_length_c   4.40679400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaPt3C
_chemical_formula_sum   'La1 Pt3 C1'
_cell_volume   85.57920512
_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
  Pt  Pt1  1  0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt2  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt3  1  0.50000000  0.00000000  0.50000000  1.0
  C  C4  1  0.50000000  0.50000000  0.50000000  1.0

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