ErB2Ru3

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-3093 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

ErB2Ru3

MP-ID

mp-3093

Elements

Sites

Density

10.5043

g/cm³

Volume

77.79

Å³

Cell a

5.4571

Cell b

5.4571

Cell c

3.0163

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 21)

2θ	d (Å)	I	hkl
18.78	4.7260	6.6	(1,0,-1,0)
29.62	3.0163	5.0	(0,0,0,1)
32.82	2.7286	4.2	(2,-1,-1,0)
35.30	2.5426	76.7	(1,0,-1,1)
38.08	2.3630	100.0	(2,0,-2,0)
44.79	2.0235	15.5	(2,-1,-1,1)
44.79	2.0235	30.9	(1,1,-2,1)
48.97	1.8602	9.8	(2,0,-2,1)
60.21	1.5370	32.9	(3,-1,-2,1)
61.48	1.5082	8.8	(0,0,0,2)
67.02	1.3964	9.1	(3,0,-3,1)
67.02	1.3964	4.6	(0,3,-3,1)
68.82	1.3643	18.8	(4,-2,-2,0)
74.66	1.2713	18.2	(2,0,-2,2)
74.66	1.2713	9.1	(0,2,-2,2)
76.66	1.2430	1.2	(2,2,-4,1)
79.78	1.2022	9.7	(4,-1,-3,1)
79.78	1.2022	4.8	(1,3,-4,1)
81.46	1.1815	7.2	(4,0,-4,0)
81.46	1.1815	3.6	(0,4,-4,0)
88.98	1.1001	1.1	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

-0.48172

eV/atom

Energy/atom

-8.10668

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.3371

eV/atom

Volume/atom

12.97

Å³

c/a Ratio

0.5527

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

225.055

GPa

G_VRH

105.691

GPa

Young's Modulus E

274.156

GPa

Poisson Ratio ν

0.297

Pugh Ratio K/G

2.129

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.111

Lame λ

154.594

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

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

2.4876

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.300%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3415

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.068

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmite aaadtair aaaelusu aaaeuino aaafxgly

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3093

Reference Citation

The crystal structure and related material properties of ErB2Ru3 were obtained from the Materials Project database (MP-ID: mp-3093, 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_ErB2Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45709985
_cell_length_b   5.45709931
_cell_length_c   3.01629707
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000336
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErB2Ru3
_chemical_formula_sum   'Er1 B2 Ru3'
_cell_volume   77.79084454
_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  -0.00000000  0.00000000  1.0
  B  B1  1  0.33333300  0.66666700  0.00000000  1.0
  B  B2  1  0.66666700  0.33333300  -0.00000000  1.0
  Ru  Ru3  1  0.50000000  -0.00000000  0.50000000  1.0
  Ru  Ru4  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru5  1  0.00000000  0.50000000  0.50000000  1.0

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