DyRe2BC

High-Entropy Materials HEA

MP-ID: mp-3249518 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

DyRe2BC

MP-ID

mp-3249518

Elements

Sites

Density

13.6005

g/cm³

Volume

136.19

Å³

Cell a

5.7636

Cell b

5.7636

Cell c

7.2475

α Angle

90.00

β Angle

90.00

γ Angle

145.55

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
16.10	5.5052	10.7	(1,-1,0)
20.26	4.3839	3.8	(1,-1,1)
24.57	3.6238	7.9	(0,0,2)
29.51	3.0269	75.2	(1,-1,2)
30.05	2.9734	59.1	(1,0,1)
32.53	2.7526	1.0	(2,-2,0)
34.87	2.5732	58.8	(2,-2,1)
35.93	2.4995	72.1	(2,-1,0)
35.93	2.4995	72.1	(1,-2,0)
37.09	2.4238	100.0	(1,0,2)
38.08	2.3629	7.2	(2,-1,1)
38.08	2.3629	7.2	(1,-2,1)
40.79	2.2122	66.2	(1,-1,3)
41.18	2.1919	12.0	(2,-2,2)
44.01	2.0575	7.2	(2,-1,2)
44.01	2.0575	7.2	(1,-2,2)
46.80	1.9411	47.0	(1,0,3)
49.24	1.8504	6.7	(3,-2,0)
49.24	1.8504	6.7	(2,-3,0)
49.68	1.8351	16.2	(3,-3,0)
50.25	1.8157	8.2	(2,-2,3)
50.36	1.8119	3.1	(0,0,4)
51.36	1.7789	3.9	(3,-3,1)
52.69	1.7371	6.1	(2,-1,3)

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Energy Properties

Formation Energy/atom

-0.46059

eV/atom

Energy/atom

-31.27991

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.2799

eV/atom

Volume/atom

13.62

Å³

c/a Ratio

1.2575

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

1.1386

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4248

smaller = more stable mixing

VEC

6.200

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)

aaahcwzm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249518

Reference Citation

The crystal structure and related material properties of DyRe2BC were obtained from the Materials Project database (MP-ID: mp-3249518, 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_DyRe2BC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76364313
_cell_length_b   5.76364199
_cell_length_c   7.24751356
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.55048386
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyRe2BC
_chemical_formula_sum   'Dy2 Re4 B2 C2'
_cell_volume   136.19270378
_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
  Dy  Dy0  1  0.54469971  0.45530029  0.25000000  1.0
  Dy  Dy1  1  0.45530029  0.54469971  0.75000000  1.0
  Re  Re2  1  0.82766124  0.17233876  0.06498038  1.0
  Re  Re3  1  0.17233876  0.82766124  0.93501962  1.0
  Re  Re4  1  0.17233876  0.82766124  0.56498038  1.0
  Re  Re5  1  0.82766124  0.17233876  0.43501962  1.0
  B  B6  1  0.26051826  0.73948174  0.25000000  1.0
  B  B7  1  0.73948174  0.26051826  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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