LiLa2ZnPt2

High-Entropy Materials HEA

MP-ID: mp-3294817 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

LiLa2ZnPt2

MP-ID

mp-3294817

Elements

Sites

Density

9.4818

g/cm³

Volume

259.31

Å³

Cell a

4.1565

Cell b

7.2986

Cell c

8.5478

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

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
10.35	8.5478	1.5	(0,0,1)
15.97	5.5505	6.2	(0,1,1)
20.78	4.2739	4.6	(0,0,2)
21.38	4.1565	1.7	(1,0,0)
24.13	3.6881	46.7	(0,1,2)
24.39	3.6493	8.1	(0,2,0)
26.56	3.3562	6.9	(0,2,1)
26.80	3.3270	61.6	(1,1,1)
32.26	2.7753	11.8	(0,2,2)
32.46	2.7587	25.9	(1,1,2)
32.65	2.7423	13.6	(1,2,0)
33.77	2.6542	16.2	(0,1,3)
34.34	2.6112	100.0	(1,2,1)
38.30	2.3501	41.8	(1,0,3)
38.47	2.3399	2.7	(0,3,1)
39.03	2.3081	1.2	(1,2,2)
40.15	2.2458	2.6	(0,2,3)
40.32	2.2370	31.8	(1,1,3)
42.29	2.1370	7.9	(0,0,4)
42.77	2.1143	40.3	(0,3,2)
43.55	2.0782	32.1	(2,0,0)
44.16	2.0509	1.5	(0,1,4)
44.43	2.0390	15.0	(1,3,1)
45.93	1.9758	10.1	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.94547

eV/atom

Energy/atom

-29.90586

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.9059

eV/atom

Volume/atom

21.61

Å³

c/a Ratio

2.0565

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.2178

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.372%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5484

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-64.423

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflzt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294817

Reference Citation

The crystal structure and related material properties of LiLa2ZnPt2 were obtained from the Materials Project database (MP-ID: mp-3294817, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiLa2ZnPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15645727
_cell_length_b   7.29854809
_cell_length_c   8.54782186
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa2ZnPt2
_chemical_formula_sum   'Li2 La4 Zn2 Pt4'
_cell_volume   259.30760651
_cell_formula_units_Z   2
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
  Li  Li0  1  0.25000000  0.12280344  0.94454850  1.0
  Li  Li1  1  0.25000000  0.62280344  0.55545150  1.0
  La  La2  1  0.25000000  0.04966373  0.31012384  1.0
  La  La3  1  0.25000000  0.54966373  0.18987616  1.0
  La  La4  1  0.75000000  0.95195436  0.69082095  1.0
  La  La5  1  0.75000000  0.45195436  0.80917905  1.0
  Zn  Zn6  1  0.75000000  0.87399134  0.05902076  1.0
  Zn  Zn7  1  0.75000000  0.37399134  0.44097924  1.0
  Pt  Pt8  1  0.25000000  0.25231342  0.61451053  1.0
  Pt  Pt9  1  0.25000000  0.75231342  0.88548947  1.0
  Pt  Pt10  1  0.75000000  0.74927270  0.38015710  1.0
  Pt  Pt11  1  0.75000000  0.24927270  0.11984290  1.0

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