Dy4Re(SiB4)2

High-Entropy Materials HEA

MP-ID: mp-3292900 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Dy4Re(SiB4)2

MP-ID

mp-3292900

Elements

Sites

Density

8.5516

g/cm³

Volume

380.15

Å³

Cell a

7.0718

Cell b

7.0718

Cell c

7.6013

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

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
11.64	7.6013	12.4	(0,0,1)
17.74	5.0005	2.0	(1,1,0)
21.27	4.1776	17.8	(1,1,1)
23.41	3.8007	19.5	(0,0,2)
25.19	3.5359	9.2	(2,0,0)
27.83	3.2060	15.5	(2,0,1)
28.22	3.1626	64.9	(2,1,0)
29.52	3.0259	25.9	(1,1,2)
30.62	2.9200	2.4	(2,1,1)
34.65	2.5888	82.2	(2,0,2)
35.43	2.5338	6.6	(0,0,3)
35.92	2.5003	20.9	(2,2,0)
36.98	2.4310	100.0	(2,1,2)
37.88	2.3751	5.6	(2,2,1)
39.89	2.2602	3.3	(1,1,3)
40.33	2.2363	38.1	(3,1,0)
42.12	2.1454	10.6	(3,1,1)
43.96	2.0596	1.4	(2,0,3)
46.29	1.9614	2.7	(3,2,0)
47.15	1.9274	1.0	(3,1,2)
47.87	1.9003	19.5	(0,0,4)
51.34	1.7797	5.4	(2,2,3)
53.19	1.7220	1.4	(4,0,1)
53.42	1.7152	24.0	(4,1,0)

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Energy Properties

Formation Energy/atom

-0.72650

eV/atom

Energy/atom

-17.83691

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8369

eV/atom

Volume/atom

12.67

Å³

c/a Ratio

1.0749

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0098

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4523

J/mol·K

Ω Parameter

4.3790

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.276%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3498

smaller = more stable mixing

VEC

5.267

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.655

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjea

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292900

Reference Citation

The crystal structure and related material properties of Dy4Re(SiB4)2 were obtained from the Materials Project database (MP-ID: mp-3292900, 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_Dy4Re(SiB4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07183341
_cell_length_b   7.07183341
_cell_length_c   7.60134420
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy4Re(SiB4)2
_chemical_formula_sum   'Dy8 Re2 Si4 B16'
_cell_volume   380.14951539
_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  0.67872873  0.17872873  0.23896021  1.0
  Dy  Dy1  1  0.32127127  0.82127127  0.76103979  1.0
  Dy  Dy2  1  0.32127127  0.82127127  0.23896021  1.0
  Dy  Dy3  1  0.82127127  0.67872873  0.23896021  1.0
  Dy  Dy4  1  0.82127127  0.67872873  0.76103979  1.0
  Dy  Dy5  1  0.67872873  0.17872873  0.76103979  1.0
  Dy  Dy6  1  0.17872873  0.32127127  0.76103979  1.0
  Dy  Dy7  1  0.17872873  0.32127127  0.23896021  1.0
  Re  Re8  1  0.00000000  0.00000000  0.50000000  1.0
  Re  Re9  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si10  1  0.12345900  0.62345900  0.50000000  1.0
  Si  Si11  1  0.87654100  0.37654100  0.50000000  1.0
  Si  Si12  1  0.37654100  0.12345900  0.50000000  1.0
  Si  Si13  1  0.62345900  0.87654100  0.50000000  1.0
  B  B14  1  0.17176932  0.03975298  0.00000000  1.0
  B  B15  1  0.82823068  0.96024702  0.00000000  1.0
  B  B16  1  0.96024702  0.17176932  0.00000000  1.0
  B  B17  1  0.32823068  0.53975298  0.00000000  1.0
  B  B18  1  0.03975298  0.82823068  0.00000000  1.0
  B  B19  1  0.67176932  0.46024702  0.00000000  1.0
  B  B20  1  0.53975298  0.67176932  0.00000000  1.0
  B  B21  1  0.46024702  0.32823068  0.00000000  1.0
  B  B22  1  0.08981489  0.58981489  0.00000000  1.0
  B  B23  1  0.91018511  0.41018511  0.00000000  1.0
  B  B24  1  0.41018511  0.08981489  0.00000000  1.0
  B  B25  1  0.58981489  0.91018511  0.00000000  1.0
  B  B26  1  0.00000000  0.00000000  0.17505100  1.0
  B  B27  1  0.00000000  0.00000000  0.82494900  1.0
  B  B28  1  0.50000000  0.50000000  0.82494900  1.0
  B  B29  1  0.50000000  0.50000000  0.17505100  1.0

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