Li2PmGa

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-983460 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Li2PmGa

MP-ID

mp-983460

Elements

Sites

Density

5.0736

g/cm³

Volume

74.82

Å³

Cell a

4.7298

Cell b

4.7298

Cell c

4.7298

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
23.03	3.8619	23.2	(1,1,1)
26.65	3.3445	100.0	(1,1,0)
38.05	2.3649	94.0	(2,1,1)
44.95	2.0168	12.0	(2,2,1)
47.06	1.9310	28.3	(2,2,2)
54.90	1.6723	16.1	(2,2,0)
60.31	1.5346	5.2	(3,2,2)
62.05	1.4957	36.7	(3,2,1)
68.75	1.3654	32.4	(3,3,2)
73.58	1.2873	3.9	(3,3,3)
81.38	1.1825	10.1	(4,2,2)
85.98	1.1307	4.1	(4,3,2)
87.50	1.1148	18.1	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.33440

eV/atom

Energy/atom

-11.77360

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.7736

eV/atom

Volume/atom

18.71

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Li · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3038

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.618%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3433

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.375

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Related Tasks

Related computation task IDs (1)

aaaehhio

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983460

Reference Citation

The crystal structure and related material properties of Li2PmGa were obtained from the Materials Project database (MP-ID: mp-983460, 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_Li2PmGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72983575
_cell_length_b   4.72983575
_cell_length_c   4.72983575
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2PmGa
_chemical_formula_sum   'Li2 Pm1 Ga1'
_cell_volume   74.82094338
_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
  Li  Li0  1  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.49999900  0.49999900  0.49999900  1.0
  Pm  Pm2  1  0.75000000  0.75000000  0.75000000  1.0
  Ga  Ga3  1  0.25000000  0.25000000  0.25000000  1.0

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