ErRe2BC

High-Entropy Materials HEA

MP-ID: mp-3249505 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ErRe2BC

MP-ID

mp-3249505

Elements

Sites

Density

13.9096

g/cm³

Volume

134.30

Å³

Cell a

5.7747

Cell b

5.7747

Cell c

7.2165

α Angle

90.00

β Angle

90.00

γ Angle

146.08

Space Group

Cmcm

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
16.05	5.5235	8.7	(1,-1,0)
20.25	4.3862	3.0	(1,-1,1)
24.67	3.6082	6.9	(0,0,2)
29.57	3.0208	74.5	(1,-1,2)
30.38	2.9427	57.5	(1,0,1)
32.42	2.7617	1.3	(2,-2,0)
34.78	2.5793	59.8	(2,-2,1)
36.13	2.4858	70.6	(1,-2,0)
36.13	2.4858	70.6	(2,-1,0)
37.41	2.4036	100.0	(1,0,2)
38.30	2.3503	15.9	(2,-1,1)
40.92	2.2054	66.4	(1,-1,3)
41.16	2.1931	12.5	(2,-2,2)
44.25	2.0470	13.6	(2,-1,2)
47.15	1.9277	44.1	(1,0,3)
49.32	1.8476	6.3	(2,-3,0)
49.32	1.8476	6.3	(3,-2,0)
49.51	1.8412	15.8	(3,-3,0)
50.30	1.8139	7.3	(2,-2,3)
50.59	1.8041	3.2	(0,0,4)
51.21	1.7840	4.5	(3,-3,1)
52.97	1.7286	11.9	(2,-1,3)
53.43	1.7150	5.1	(1,-1,4)
54.47	1.6847	30.9	(1,1,0)

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Energy Properties

Formation Energy/atom

-0.47232

eV/atom

Energy/atom

-31.68038

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.6804

eV/atom

Volume/atom

13.43

Å³

c/a Ratio

1.2497

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Re · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.1480

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4182

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.736

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwyz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249505

Reference Citation

The crystal structure and related material properties of ErRe2BC were obtained from the Materials Project database (MP-ID: mp-3249505, 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_ErRe2BC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77468176
_cell_length_b   5.77468223
_cell_length_c   7.21648953
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.07653509
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErRe2BC
_chemical_formula_sum   'Er2 Re4 B2 C2'
_cell_volume   134.30199698
_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  0.54537267  0.45462733  0.25000000  1.0
  Er  Er1  1  0.45462733  0.54537267  0.75000000  1.0
  Re  Re2  1  0.82841635  0.17158365  0.06483670  1.0
  Re  Re3  1  0.17158365  0.82841635  0.93516330  1.0
  Re  Re4  1  0.17158365  0.82841635  0.56483670  1.0
  Re  Re5  1  0.82841635  0.17158365  0.43516330  1.0
  B  B6  1  0.25860745  0.74139255  0.25000000  1.0
  B  B7  1  0.74139255  0.25860745  0.75000000  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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