Er3GaC

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10274 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Er3GaC

MP-ID

mp-10274

Elements

Sites

Density

6.6841

g/cm³

Volume

144.96

Å³

Cell a

5.2531

Cell b

5.2531

Cell c

5.2531

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 19)

2θ	d (Å)	I	hkl
16.88	5.2531	78.0	(1,0,0)
23.96	3.7145	8.3	(1,1,0)
29.45	3.0329	100.0	(1,1,1)
34.14	2.6266	91.4	(2,0,0)
38.31	2.3493	41.5	(2,1,0)
42.14	2.1446	4.1	(2,1,1)
49.05	1.8573	65.6	(2,2,0)
52.24	1.7511	21.4	(3,0,0)
55.30	1.6612	2.0	(3,1,0)
58.25	1.5839	44.1	(3,1,1)
61.11	1.5165	22.5	(2,2,2)
63.89	1.4570	9.4	(3,2,0)
66.61	1.4040	2.4	(3,2,1)
71.89	1.3133	10.4	(4,0,0)
74.47	1.2741	11.9	(4,1,0)
77.02	1.2382	1.2	(3,3,0)
79.54	1.2052	18.1	(3,3,1)
82.04	1.1746	29.4	(4,2,0)
84.52	1.1463	8.7	(4,2,1)

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Energy Properties

Formation Energy/atom

1.18706

eV/atom

Energy/atom

-4.00539

eV/atom

Energy above Hull

1.6290

eV/atom

Uncorrected Energy

-4.0054

eV/atom

Volume/atom

28.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

46.623

GPa

G_VRH

21.304

GPa

Young's Modulus E

55.464

GPa

Poisson Ratio ν

0.302

Pugh Ratio K/G

2.188

Vickers Hardness Est.

1.789

GPa

Ductility

Brittle

Anisotropy

7.410

Lame λ

32.420

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.600

Element Family

Lanthanide

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

2.4994

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.091%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5166

smaller = more stable mixing

VEC

8.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.026

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

Interstitial Alloy

Matrix Element

Er · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

7.4100

Homogeneous Poisson ν

0.3020

Debye Temperature

372.1

Sound Velocity

1,994.6

m/s

Homogeneity

0.3020

Related Tasks

Related computation task IDs (5)

aaadcyef aaadmikw aaadstrz aaaeutrj aaafwyga

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10274

Reference Citation

The crystal structure and related material properties of Er3GaC were obtained from the Materials Project database (MP-ID: mp-10274, 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_Er3GaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25314100
_cell_length_b   5.25314100
_cell_length_c   5.25314100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3GaC
_chemical_formula_sum   'Er3 Ga1 C1'
_cell_volume   144.96300186
_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
  Er  Er1  1  0.50000000  0.00000000  0.50000000  1.0
  Er  Er2  1  0.50000000  0.50000000  0.00000000  1.0
  Ga  Ga3  1  0.50000000  0.50000000  0.50000000  1.0
  C  C4  1  0.00000000  0.00000000  0.00000000  1.0

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