ErPa2(Ga3Ru)3

High-Entropy Materials HEA

MP-ID: mp-3296614 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

ErPa2(Ga3Ru)3

MP-ID

mp-3296614

Elements

Sites

Density

9.9158

g/cm³

Volume

261.25

Å³

Cell a

6.4601

Cell b

6.3593

Cell c

6.3593

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
13.71	6.4601	1.1	(1,0,0)
19.59	4.5319	7.1	(1,1,0)
19.74	4.4967	11.0	(0,1,1)
24.11	3.6906	9.8	(1,1,1)
27.62	3.2301	8.0	(2,0,0)
28.06	3.1796	14.1	(0,2,0)
31.05	2.8799	6.2	(2,1,0)
31.36	2.8528	14.8	(1,2,0)
31.46	2.8440	6.3	(0,2,1)
34.18	2.6234	8.7	(2,1,1)
34.46	2.6029	7.6	(1,2,1)
39.78	2.2660	100.0	(2,2,0)
40.11	2.2484	50.2	(0,2,2)
41.96	2.1534	5.1	(3,0,0)
42.65	2.1198	5.6	(0,3,0)
44.42	2.0396	3.2	(3,1,0)
45.01	2.0141	3.2	(1,3,0)
45.08	2.0110	5.8	(0,3,1)
46.77	1.9422	1.4	(3,1,1)
47.34	1.9201	2.7	(1,3,1)
49.39	1.8453	10.0	(2,2,2)
53.69	1.7072	2.4	(2,3,1)
57.02	1.6150	6.6	(4,0,0)
58.01	1.5898	14.0	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.57238

eV/atom

Energy/atom

-25.03212

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.0321

eV/atom

Volume/atom

17.42

Å³

c/a Ratio

0.9844

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7921

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.600

Element Family

PostTransition-Noble

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0776

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9589

J/mol·K

Ω Parameter

9.9399

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.177%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2547

smaller = more stable mixing

VEC

4.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.963

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296614

Reference Citation

The crystal structure and related material properties of ErPa2(Ga3Ru)3 were obtained from the Materials Project database (MP-ID: mp-3296614, 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_ErPa2(Ga3Ru)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46013581
_cell_length_b   6.35928548
_cell_length_c   6.35928548
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErPa2(Ga3Ru)3
_chemical_formula_sum   'Er1 Pa2 Ga9 Ru3'
_cell_volume   261.25119839
_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
  Er  Er0  1  0.00000000  0.50000000  0.50000000  1.0
  Pa  Pa1  1  0.50000000  0.50000000  0.00000000  1.0
  Pa  Pa2  1  0.50000000  0.00000000  0.50000000  1.0
  Ga  Ga3  1  0.50000000  0.50000000  0.50000000  1.0
  Ga  Ga4  1  0.20481644  0.21078706  0.78921294  1.0
  Ga  Ga5  1  0.20481644  0.78921294  0.21078706  1.0
  Ga  Ga6  1  0.79518356  0.21078706  0.21078706  1.0
  Ga  Ga7  1  0.79518356  0.78921294  0.78921294  1.0
  Ga  Ga8  1  0.79518356  0.78921294  0.21078706  1.0
  Ga  Ga9  1  0.79518356  0.21078706  0.78921294  1.0
  Ga  Ga10  1  0.20481644  0.78921294  0.78921294  1.0
  Ga  Ga11  1  0.20481644  0.21078706  0.21078706  1.0
  Ru  Ru12  1  0.00000000  0.00000000  0.50000000  1.0
  Ru  Ru13  1  0.00000000  0.50000000  0.00000000  1.0
  Ru  Ru14  1  0.50000000  0.00000000  0.00000000  1.0

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