ErCo2(B2Ru)2

High-Entropy Materials HEA

MP-ID: mp-3292613 · Space group: P4_2 (#77)

Materials Project API

Basic Information

Formula

ErCo2(B2Ru)2

MP-ID

mp-3292613

Elements

Sites

Density

8.9114

g/cm³

Volume

197.71

Å³

Cell a

7.1221

Cell b

7.1221

Cell c

3.8977

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2

Point Group

Crystal System

Tetragonal

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
12.43	7.1221	7.2	(1,0,0)
25.01	3.5611	14.1	(2,0,0)
26.06	3.4192	31.9	(1,0,1)
28.01	3.1851	1.9	(2,1,0)
28.97	3.0824	13.3	(1,1,1)
34.10	2.6290	3.4	(2,0,1)
35.66	2.5181	9.9	(2,2,0)
36.43	2.4664	100.0	(2,1,1)
37.90	2.3740	1.6	(3,0,0)
40.03	2.2522	63.2	(3,1,0)
42.75	2.1151	17.5	(2,2,1)
44.70	2.0276	5.6	(3,0,1)
45.94	1.9753	1.5	(3,2,0)
46.57	1.9501	9.2	(3,1,1)
46.60	1.9489	5.8	(0,0,2)
48.42	1.8798	16.5	(1,0,2)
50.20	1.8175	6.1	(1,1,2)
51.31	1.7805	1.8	(4,0,0)
51.89	1.7620	18.3	(3,2,1)
53.01	1.7274	1.7	(4,1,0)
53.61	1.7096	3.8	(2,0,2)
57.90	1.5926	8.5	(4,2,0)
58.44	1.5792	9.5	(4,1,1)
60.03	1.5412	3.9	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.52128

eV/atom

Energy/atom

-16.14666

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1467

eV/atom

Volume/atom

10.98

Å³

c/a Ratio

0.5473

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8610

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

0.9322

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.813%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2731

smaller = more stable mixing

VEC

6.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.165

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfisz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292613

Reference Citation

The crystal structure and related material properties of ErCo2(B2Ru)2 were obtained from the Materials Project database (MP-ID: mp-3292613, 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_ErCo2(B2Ru)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12210699
_cell_length_b   7.12210699
_cell_length_c   3.89771605
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErCo2(B2Ru)2
_chemical_formula_sum   'Er2 Co4 B8 Ru4'
_cell_volume   197.70933914
_cell_formula_units_Z   2
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  0.10180780  1.0
  Er  Er1  1  0.50000000  0.50000000  0.60180780  1.0
  Co  Co2  1  0.61977680  0.11949752  0.37414341  1.0
  Co  Co3  1  0.38022320  0.88050248  0.37414341  1.0
  Co  Co4  1  0.61949752  0.88022320  0.87414341  1.0
  Co  Co5  1  0.38050248  0.11977680  0.87414341  1.0
  B  B6  1  0.34267297  0.82063520  0.87867641  1.0
  B  B7  1  0.65732703  0.17936480  0.87867641  1.0
  B  B8  1  0.32063520  0.15732703  0.37867641  1.0
  B  B9  1  0.67936480  0.84267297  0.37867641  1.0
  B  B10  1  0.17464969  0.72831802  0.59536375  1.0
  B  B11  1  0.82535031  0.27168198  0.59536375  1.0
  B  B12  1  0.22831802  0.32535031  0.09536375  1.0
  B  B13  1  0.77168198  0.67464969  0.09536375  1.0
  Ru  Ru14  1  0.84049821  0.38875069  0.10091152  1.0
  Ru  Ru15  1  0.15950179  0.61124931  0.10091152  1.0
  Ru  Ru16  1  0.88875069  0.65950179  0.60091152  1.0
  Ru  Ru17  1  0.11124931  0.34049821  0.60091152  1.0

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