Er4Ga3MoOs4

High-Entropy Materials HEA

MP-ID: mp-3246869 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Er4Ga3MoOs4

MP-ID

mp-3246869

Elements

Sites

Density

13.3582

g/cm³

Volume

215.68

Å³

Cell a

5.2366

Cell b

5.2366

Cell c

8.9010

α Angle

90.00

β Angle

90.00

γ Angle

117.91

Space Group

Amm2

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
9.94	8.9010	41.1	(0,0,0,1)
19.18	4.6273	4.8	(1,0,-1,0)
19.79	4.4866	9.3	(1,-1,0,0)
19.95	4.4505	3.5	(0,0,0,2)
21.65	4.1057	1.3	(1,0,-1,1)
22.19	4.0064	3.1	(1,-1,0,1)
28.24	3.1597	4.3	(1,-1,0,2)
30.12	2.9670	3.2	(0,0,0,3)
33.18	2.7004	18.8	(1,1,-2,0)
34.27	2.6166	54.5	(2,-1,-1,0)
34.71	2.5841	2.6	(1,1,-2,1)
35.96	2.4977	58.8	(1,0,-1,3)
36.30	2.4748	42.7	(1,-1,0,3)
38.93	2.3137	7.3	(2,0,-2,0)
39.01	2.3087	73.8	(1,1,-2,2)
39.97	2.2556	100.0	(2,-1,-1,2)
40.20	2.2433	3.1	(2,-2,0,0)
40.28	2.2393	31.8	(2,0,-2,1)
40.28	2.2393	31.8	(0,2,-2,1)
40.54	2.2252	28.0	(0,0,0,4)
41.51	2.1753	27.9	(2,-2,0,1)
44.12	2.0528	18.2	(2,0,-2,2)
45.22	2.0054	6.2	(1,0,-1,4)
45.22	2.0054	6.2	(0,1,-1,4)

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Energy Properties

Formation Energy/atom

-0.53443

eV/atom

Energy/atom

-34.53801

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.5380

eV/atom

Volume/atom

17.97

Å³

c/a Ratio

1.6998

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

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

Er · 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

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

24.2676

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.546%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4102

smaller = more stable mixing

VEC

7.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.890

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctbp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246869

Reference Citation

The crystal structure and related material properties of Er4Ga3MoOs4 were obtained from the Materials Project database (MP-ID: mp-3246869, 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_Er4Ga3MoOs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23659339
_cell_length_b   5.23659306
_cell_length_c   8.90097644
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   117.91382538
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4Ga3MoOs4
_chemical_formula_sum   'Er4 Ga3 Mo1 Os4'
_cell_volume   215.68350687
_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  0.33084541  0.66915459  0.43776565  1.0
  Er  Er1  1  0.66650857  0.33349143  0.55791460  1.0
  Er  Er2  1  0.66650857  0.33349143  0.94208540  1.0
  Er  Er3  1  0.33084541  0.66915459  0.06223435  1.0
  Ga  Ga4  1  0.16580208  0.83419792  0.75000000  1.0
  Ga  Ga5  1  0.16609739  0.33079036  0.75000000  1.0
  Ga  Ga6  1  0.66920964  0.83390261  0.75000000  1.0
  Mo  Mo7  1  0.83748088  0.16251912  0.25000000  1.0
  Os  Os8  1  0.99582109  0.00417891  0.50159330  1.0
  Os  Os9  1  0.99582109  0.00417891  0.99840670  1.0
  Os  Os10  1  0.82871188  0.65364700  0.25000000  1.0
  Os  Os11  1  0.34635300  0.17128812  0.25000000  1.0

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