PaGaFe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-861976 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

PaGaFe2

MP-ID

mp-861976

Elements

Sites

Density

10.6521

g/cm³

Volume

64.30

Å³

Cell a

4.4966

Cell b

4.4969

Cell c

4.4970

α Angle

59.99

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 24)

2θ	d (Å)	I	hkl
24.24	3.6717	48.0	(1,1,1)
24.24	3.6716	48.0	(1,0,0)
24.24	3.6715	48.0	(0,1,0)
24.24	3.6715	48.0	(0,0,1)
28.06	3.1801	47.1	(0,1,1)
28.06	3.1796	47.1	(1,0,1)
28.06	3.1794	47.1	(1,1,0)
40.10	2.2485	100.0	(1,1,2)
40.10	2.2485	100.0	(1,-1,0)
40.10	2.2484	100.0	(1,2,1)
40.10	2.2484	100.0	(1,0,-1)
40.11	2.2483	100.0	(2,1,1)
40.11	2.2482	100.0	(0,1,-1)
47.41	1.9176	8.6	(1,2,2)
47.41	1.9176	8.6	(1,-1,-1)
47.41	1.9176	8.6	(0,2,1)
47.41	1.9176	8.6	(0,1,2)
47.41	1.9174	8.6	(2,1,2)
47.41	1.9174	8.6	(2,0,1)
47.42	1.9174	8.6	(1,0,2)
47.42	1.9174	8.6	(1,-1,1)
47.42	1.9173	8.6	(2,2,1)
47.42	1.9173	8.5	(2,1,0)
47.42	1.9173	8.5	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.16873

eV/atom

Energy/atom

-7.54683

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.2878

eV/atom

Volume/atom

16.07

Å³

c/a Ratio

1.0001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0046

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.062280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

3.7382

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.793%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1402

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Fe-rich Alloy

Matrix Element

Fe · 0.500

Related Tasks

Related computation task IDs (5)

aaadoaoy aaadwkfg aaaelyfu aaaeterb aaafjdmx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-861976

Reference Citation

The crystal structure and related material properties of PaGaFe2 were obtained from the Materials Project database (MP-ID: mp-861976, 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_PaGaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49659143
_cell_length_b   4.49685258
_cell_length_c   4.49695937
_cell_angle_alpha   59.99255881
_cell_angle_beta   60.00048685
_cell_angle_gamma   60.00296774
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaGaFe2
_chemical_formula_sum   'Pa1 Ga1 Fe2'
_cell_volume   64.29585152
_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
  Pa  Pa0  1  0.75000063  0.75000028  0.75000019  1.0
  Ga  Ga1  1  0.25000092  0.24999757  0.25000137  1.0
  Fe  Fe2  1  0.99996573  0.99996515  0.00000384  1.0
  Fe  Fe3  1  0.50003171  0.50003701  0.49999359  1.0

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