PmErIn2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-984335 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

PmErIn2

MP-ID

mp-984335

Elements

Sites

Density

8.3787

g/cm³

Volume

107.40

Å³

Cell a

5.3243

Cell b

5.3315

Cell c

5.3519

α Angle

59.74

β Angle

59.90

γ Angle

60.33

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 24)

2θ	d (Å)	I	hkl
23.47	3.7909	4.9	(0,1,1)
23.54	3.7797	4.9	(1,0,1)
23.74	3.7477	4.8	(1,1,0)
33.47	2.6772	100.0	(1,-1,0)
33.49	2.6760	99.9	(1,1,2)
33.62	2.6656	98.8	(1,2,1)
33.63	2.6647	98.7	(1,0,-1)
33.67	2.6621	98.4	(2,1,1)
33.69	2.6605	98.3	(0,1,-1)
41.45	2.1787	1.2	(2,0,0)
41.45	2.1785	1.2	(2,2,2)
41.45	2.1783	1.2	(0,2,0)
41.48	2.1771	1.2	(0,0,2)
48.00	1.8954	36.1	(0,2,2)
48.15	1.8899	35.8	(2,0,2)
48.59	1.8738	34.8	(2,2,0)
59.90	1.5441	18.4	(0,3,1)
59.90	1.5441	18.4	(2,-1,-1)
59.91	1.5440	18.4	(2,3,3)
59.94	1.5433	18.4	(0,1,3)
59.99	1.5421	18.3	(3,0,1)
60.00	1.5418	18.3	(3,2,3)
60.01	1.5416	18.3	(1,-2,1)
60.04	1.5410	18.3	(1,0,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.58920

eV/atom

Energy/atom

-27.74500

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.7450

eV/atom

Volume/atom

26.85

Å³

c/a Ratio

1.0052

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

In · 0.500

Element Family

PostTransition-Noble

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.265%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3000

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.429

Family

In-rich Multi-Component

Matrix Element

In · 0.500

Related Tasks

Related computation task IDs (5)

aaadmfez aaaduptf aaaelzfu aaaeovcs aaafxawf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984335

Reference Citation

The crystal structure and related material properties of PmErIn2 were obtained from the Materials Project database (MP-ID: mp-984335, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_PmErIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32433779
_cell_length_b   5.33151671
_cell_length_c   5.35193258
_cell_angle_alpha   59.74430176
_cell_angle_beta   59.89578141
_cell_angle_gamma   60.32978733
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmErIn2
_chemical_formula_sum   'Pm1 Er1 In2'
_cell_volume   107.39612125
_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
  Pm  Pm0  1  0.75000066  0.75000091  0.74999593  1.0
  Er  Er1  1  0.24999940  0.24999419  0.25000776  1.0
  In  In2  1  0.99982402  0.99987459  0.00072754  1.0
  In  In3  1  0.50017592  0.50012831  0.49926677  1.0

Get direct link