Er2Mg3Ru

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018684 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Er2Mg3Ru

MP-ID

mp-1018684

Elements

Sites

Density

5.9911

g/cm³

Volume

140.94

Å³

Cell a

3.3583

Cell b

3.3583

Cell c

12.4968

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

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
7.07	12.4968	100.0	(0,0,1)
14.17	6.2484	1.9	(0,0,2)
21.33	4.1656	2.1	(0,0,3)
26.54	3.3583	5.8	(1,0,0)
27.50	3.2432	3.8	(1,0,1)
28.57	3.1242	3.0	(0,0,4)
30.21	2.9581	1.4	(1,0,2)
34.30	2.6145	29.1	(1,0,3)
37.89	2.3747	14.8	(1,1,0)
38.59	2.3329	8.1	(1,1,1)
39.39	2.2874	14.3	(1,0,4)
43.45	2.0828	1.3	(0,0,6)
43.89	2.0630	1.4	(1,1,3)
45.22	2.0050	5.5	(1,0,5)
48.13	1.8905	2.9	(1,1,4)
51.17	1.7853	1.4	(0,0,7)
54.66	1.6791	5.1	(2,0,0)
55.19	1.6642	2.9	(2,0,1)
58.56	1.5764	1.2	(1,0,7)
58.99	1.5658	2.1	(1,1,6)
59.14	1.5621	1.4	(0,0,8)
61.77	1.5019	1.2	(2,1,0)
62.83	1.4791	1.3	(2,0,4)
65.40	1.4270	2.7	(1,1,7)

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Energy Properties

Formation Energy/atom

-0.22383

eV/atom

Energy/atom

-4.10737

eV/atom

Energy above Hull

0.0165

eV/atom

Uncorrected Energy

-4.1074

eV/atom

Volume/atom

23.49

Å³

c/a Ratio

3.7212

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0114

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

K_VRH

49.451

GPa

G_VRH

31.234

GPa

Young's Modulus E

77.405

GPa

Poisson Ratio ν

0.239

Pugh Ratio K/G

1.583

Vickers Hardness Est.

5.748

GPa

Ductility

Ductile

Anisotropy

1.072

Lame λ

28.628

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.0192

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.516%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3435

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.348

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.619

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0720

Homogeneous Poisson ν

0.2390

Debye Temperature

376.2

Sound Velocity

2,531.7

m/s

Homogeneity

0.2390

Related Tasks

Related computation task IDs (3)

aaacfzwy aaacvzar aaadrbbs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018684

Reference Citation

The crystal structure and related material properties of Er2Mg3Ru were obtained from the Materials Project database (MP-ID: mp-1018684, 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_Er2Mg3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35828300
_cell_length_b   3.35828300
_cell_length_c   12.49684100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Mg3Ru
_chemical_formula_sum   'Er2 Mg3 Ru1'
_cell_volume   140.94018144
_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  0.50000000  0.50000000  0.86814100  1.0
  Er  Er1  1  0.50000000  0.50000000  0.13185900  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.66476800  1.0
  Mg  Mg3  1  0.00000000  0.00000000  0.33523200  1.0
  Mg  Mg4  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru5  1  0.00000000  0.00000000  0.00000000  1.0

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