Er3(GaRu)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294568 · Space group: Pbcm (#57)

Materials Project API

Basic Information

Formula

Er3(GaRu)2

MP-ID

mp-3294568

Elements

Sites

Density

9.8686

g/cm³

Volume

567.63

Å³

Cell a

5.4820

Cell b

7.4600

Cell c

13.8799

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcm

Point Group

mmm

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
12.76	6.9400	2.2	(0,0,2)
16.17	5.4820	3.1	(1,0,0)
20.10	4.4175	4.9	(1,1,0)
20.65	4.3018	2.2	(1,0,2)
23.86	3.7300	2.4	(0,2,0)
23.88	3.7266	15.2	(1,1,2)
24.72	3.6022	5.5	(0,2,1)
25.67	3.4700	2.2	(0,0,4)
27.14	3.2855	20.1	(0,2,2)
27.93	3.1950	13.0	(1,1,3)
28.95	3.0839	9.2	(1,2,0)
29.68	3.0105	3.2	(1,2,1)
30.49	2.9320	13.1	(1,0,4)
30.79	2.9038	28.2	(0,2,3)
31.75	2.8182	8.9	(1,2,2)
32.67	2.7410	4.7	(2,0,0)
32.82	2.7288	58.3	(1,1,4)
34.87	2.5728	56.1	(2,1,0)
34.97	2.5661	60.9	(1,2,3)
35.20	2.5494	2.8	(2,0,2)
35.33	2.5406	57.5	(0,2,4)
35.49	2.5297	27.1	(2,1,1)
37.27	2.4124	4.1	(2,1,2)
38.29	2.3504	1.1	(1,1,5)

Get direct link

Energy Properties

Formation Energy/atom

-0.63073

eV/atom

Energy/atom

-25.70372

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.7037

eV/atom

Volume/atom

20.27

Å³

c/a Ratio

2.5319

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

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 · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

21.9543

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.200%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4063

smaller = more stable mixing

VEC

8.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.655

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

Er-rich Multi-Component

Matrix Element

Er · 0.429

Related Tasks

Related computation task IDs (1)

aaahflqe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294568

Reference Citation

The crystal structure and related material properties of Er3(GaRu)2 were obtained from the Materials Project database (MP-ID: mp-3294568, 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_Er3(GaRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48201962
_cell_length_b   7.46002947
_cell_length_c   13.87993154
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3(GaRu)2
_chemical_formula_sum   'Er12 Ga8 Ru8'
_cell_volume   567.63406769
_cell_formula_units_Z   4
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  0.15190793  0.40135111  0.59530740  1.0
  Er  Er1  1  0.84809207  0.59864889  0.09530740  1.0
  Er  Er2  1  0.15190793  0.09864889  0.40469260  1.0
  Er  Er3  1  0.84809207  0.90135111  0.90469260  1.0
  Er  Er4  1  0.84809207  0.59864889  0.40469260  1.0
  Er  Er5  1  0.15190793  0.40135111  0.90469260  1.0
  Er  Er6  1  0.84809207  0.90135111  0.59530740  1.0
  Er  Er7  1  0.15190793  0.09864889  0.09530740  1.0
  Er  Er8  1  0.61652615  0.26599432  0.75000000  1.0
  Er  Er9  1  0.38347385  0.73400568  0.25000000  1.0
  Er  Er10  1  0.61652615  0.23400568  0.25000000  1.0
  Er  Er11  1  0.38347385  0.76599432  0.75000000  1.0
  Ga  Ga12  1  0.12036624  0.10649430  0.75000000  1.0
  Ga  Ga13  1  0.87963376  0.89350570  0.25000000  1.0
  Ga  Ga14  1  0.12036624  0.39350570  0.25000000  1.0
  Ga  Ga15  1  0.87963376  0.60649430  0.75000000  1.0
  Ga  Ga16  1  0.63616685  0.25000000  0.50000000  1.0
  Ga  Ga17  1  0.36383315  0.75000000  0.00000000  1.0
  Ga  Ga18  1  0.36383315  0.75000000  0.50000000  1.0
  Ga  Ga19  1  0.63616685  0.25000000  0.00000000  1.0
  Ru  Ru20  1  0.35255423  0.03765135  0.59426412  1.0
  Ru  Ru21  1  0.64744577  0.96234865  0.09426412  1.0
  Ru  Ru22  1  0.35255423  0.46234865  0.40573588  1.0
  Ru  Ru23  1  0.64744577  0.53765135  0.90573588  1.0
  Ru  Ru24  1  0.64744577  0.96234865  0.40573588  1.0
  Ru  Ru25  1  0.35255423  0.03765135  0.90573588  1.0
  Ru  Ru26  1  0.64744577  0.53765135  0.59426412  1.0
  Ru  Ru27  1  0.35255423  0.46234865  0.09426412  1.0

Get direct link