Er2B4Ir2Ru3

高熵材料 HEA

MP-ID: mp-3251363 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

Er2B4Ir2Ru3

MP-ID

mp-3251363

Elements

Sites

Density

11.8474

g/cm³

Volume

149.33

Å³

Cell a

7.4597

Cell b

6.3812

Cell c

5.4678

α Angle

77.61

β Angle

56.67

γ Angle

45.72

Space Group

F222

Point Group

222

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
15.37	5.7650	1.0	(1,1,0)
20.27	4.3819	6.7	(1,0,0)
24.33	3.6586	7.5	(2,1,1)
24.33	3.6586	7.5	(0,1,-1)
29.94	2.9846	81.4	(2,1,0)
31.03	2.8825	10.0	(2,2,0)
33.69	2.6601	2.6	(2,0,1)
36.35	2.4716	5.3	(1,0,-1)
36.50	2.4620	40.9	(3,2,1)
37.99	2.3687	100.0	(1,-1,0)
38.01	2.3671	49.4	(2,0,2)
40.49	2.2278	21.2	(3,1,1)
40.49	2.2278	21.2	(0,2,-1)
43.66	2.0734	13.1	(3,2,0)
45.72	1.9843	24.7	(2,1,-1)
47.30	1.9217	1.9	(3,3,0)
49.83	1.8301	13.6	(3,1,0)
49.85	1.8293	3.5	(4,2,2)
49.85	1.8293	3.5	(0,2,-2)
51.31	1.7806	4.0	(4,3,1)
51.31	1.7806	4.0	(2,3,-1)
51.87	1.7627	4.6	(4,2,1)
51.87	1.7627	4.6	(1,3,-1)
53.61	1.7095	2.8	(3,2,3)

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Energy Properties

Formation Energy/atom

-0.70767

eV/atom

Energy/atom

-26.00118

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.0012

eV/atom

Volume/atom

13.58

Å³

c/a Ratio

0.7330

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.364

Element Family

Metalloid-Nonmetal

Solute Fraction

0.636

Interstitial Fraction

0.364

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3421

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.1583

J/mol·K

Ω Parameter

2.9650

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.412%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3503

smaller = more stable mixing

VEC

7.091

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.998

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9681

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczsl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251363

Reference Citation

The crystal structure and related material properties of Er2B4Ir2Ru3 were obtained from the Materials Project database (MP-ID: mp-3251363, 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_Er2B4Ir2Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45970798
_cell_length_b   6.38114612
_cell_length_c   5.46776226
_cell_angle_alpha   77.61366603
_cell_angle_beta   56.66835274
_cell_angle_gamma   45.71796800
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2B4Ir2Ru3
_chemical_formula_sum   'Er2 B4 Ir2 Ru3'
_cell_volume   149.32782734
_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  0.63837739  0.63837639  0.36162261  1.0
  Er  Er1  1  0.36162361  0.36162261  0.63837639  1.0
  B  B2  1  0.28953078  0.97417332  0.03434961  1.0
  B  B3  1  0.03435061  0.70194429  0.28952878  1.0
  B  B4  1  0.97417432  0.28952878  0.70194429  1.0
  B  B5  1  0.70194629  0.03434961  0.97417332  1.0
  Ir  Ir6  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir7  1  0.75000100  0.75000000  0.75000000  1.0
  Ru  Ru8  1  0.50011912  0.50012012  0.99987988  1.0
  Ru  Ru9  1  0.25000000  0.25000100  0.25000000  1.0
  Ru  Ru10  1  0.99987988  0.99987988  0.50012112  1.0

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