LaCu3Pt2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3252986 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

LaCu3Pt2

MP-ID

mp-3252986

Elements

Sites

Density

12.0552

g/cm³

Volume

99.14

Å³

Cell a

5.1956

Cell b

5.1956

Cell c

4.0624

α Angle

90.00

β Angle

90.00

γ Angle

115.31

Space Group

Cmmm

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
20.23	4.3893	40.4	(1,-1,0,0)
21.88	4.0624	19.5	(0,0,0,1)
29.06	3.0726	21.6	(1,0,-1,1)
29.97	2.9814	92.5	(1,-1,0,1)
34.64	2.5895	16.9	(2,-1,-1,0)
38.33	2.3485	44.1	(0,2,-2,0)
38.33	2.3485	44.1	(2,0,-2,0)
39.27	2.2942	100.0	(1,1,-2,1)
41.13	2.1947	30.8	(2,-2,0,0)
41.35	2.1836	58.0	(2,-1,-1,1)
44.56	2.0332	27.6	(0,2,-2,1)
44.56	2.0332	27.6	(2,0,-2,1)
44.61	2.0312	53.0	(0,0,0,2)
47.06	1.9309	29.2	(2,-2,0,1)
49.44	1.8434	8.2	(1,-1,0,2)
53.17	1.7226	4.6	(1,-3,2,0)
53.17	1.7225	4.6	(3,-1,-2,0)
55.50	1.6558	3.5	(2,1,-3,1)
57.68	1.5982	3.8	(1,-2,1,2)
57.68	1.5982	3.8	(2,-1,-1,2)
58.17	1.5859	24.2	(3,-1,-2,1)
59.00	1.5657	1.8	(0,3,-3,0)
59.00	1.5657	1.8	(3,0,-3,0)
59.74	1.5479	2.6	(2,-3,1,1)

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Energy Properties

Formation Energy/atom

-0.64412

eV/atom

Energy/atom

-28.18756

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.1876

eV/atom

Volume/atom

16.52

Å³

c/a Ratio

0.7819

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

Cu · 0.500

Element Family

3d-TM

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

0.4025

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.693%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3934

smaller = more stable mixing

VEC

9.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.556

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

Cu-based Alloy

Matrix Element

Cu · 0.500

Related Tasks

Related computation task IDs (1)

aaahdccw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252986

Reference Citation

The crystal structure and related material properties of LaCu3Pt2 were obtained from the Materials Project database (MP-ID: mp-3252986, 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_LaCu3Pt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19556367
_cell_length_b   5.19556446
_cell_length_c   4.06238740
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   115.30590576
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCu3Pt2
_chemical_formula_sum   'La1 Cu3 Pt2'
_cell_volume   99.13651983
_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
  Cu  Cu1  1  0.65685186  0.34314814  0.00000000  1.0
  Cu  Cu2  1  0.34314814  0.65685186  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt4  1  0.50000000  0.00000000  0.50000000  1.0
  Pt  Pt5  1  0.00000000  0.50000000  0.50000000  1.0

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