DyTh(BRu)4

High-Entropy Materials HEA

MP-ID: mp-3253014 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

DyTh(BRu)4

MP-ID

mp-3253014

Elements

Sites

Density

9.5830

g/cm³

Volume

145.91

Å³

Cell a

6.6922

Cell b

5.9497

Cell c

5.5533

α Angle

71.06

β Angle

57.24

γ Angle

51.71

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
17.86	4.9672	1.3	(1,1,0)
19.01	4.6691	8.3	(1,0,0)
19.80	4.4847	1.2	(1,0,1)
26.78	3.3287	26.1	(2,1,1)
31.88	2.8068	77.4	(2,1,0)
31.88	2.8068	25.8	(1,1,-1)
32.75	2.7342	22.6	(1,2,1)
33.89	2.6449	100.0	(1,-1,0)
34.18	2.6233	4.1	(1,-1,1)
40.22	2.2424	32.9	(2,0,2)
43.04	2.1018	50.5	(0,2,-1)
43.63	2.0747	1.3	(0,2,1)
48.97	1.8600	17.0	(3,3,1)
51.13	1.7863	13.8	(1,3,1)
51.13	1.7863	13.8	(2,0,-1)
52.72	1.7361	1.2	(2,-1,0)
52.80	1.7339	9.8	(1,-2,1)
56.17	1.6375	13.3	(0,2,2)
57.44	1.6044	3.0	(4,3,2)
57.44	1.6044	9.0	(1,3,-1)
59.38	1.5564	14.5	(3,0,0)
59.38	1.5564	4.8	(0,0,3)
59.51	1.5532	10.1	(4,3,1)
60.36	1.5335	16.1	(4,1,2)

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Energy Properties

Formation Energy/atom

-0.63920

eV/atom

Energy/atom

-24.29327

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2933

eV/atom

Volume/atom

14.59

Å³

c/a Ratio

0.8298

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

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1936

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9232

J/mol·K

Ω Parameter

3.0260

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.207%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3518

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.745

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdcdy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3253014

Reference Citation

The crystal structure and related material properties of DyTh(BRu)4 were obtained from the Materials Project database (MP-ID: mp-3253014, 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_DyTh(BRu)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69217191
_cell_length_b   5.94968652
_cell_length_c   5.55325140
_cell_angle_alpha   71.05629883
_cell_angle_beta   57.23515560
_cell_angle_gamma   51.70854179
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyTh(BRu)4
_chemical_formula_sum   'Dy1 Th1 B4 Ru4'
_cell_volume   145.91234254
_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
  Dy  Dy0  1  0.00000000  0.00000000  0.00000000  1.0
  Th  Th1  1  0.25000000  0.25000000  0.25000000  1.0
  B  B2  1  0.31139306  0.68860694  0.31139306  1.0
  B  B3  1  0.68860694  0.31139306  0.68860694  1.0
  B  B4  1  0.56773871  0.93226129  0.56773871  1.0
  B  B5  1  0.93226129  0.56773871  0.93226129  1.0
  Ru  Ru6  1  0.63674147  0.63674147  0.36325853  1.0
  Ru  Ru7  1  0.36325853  0.36325853  0.63674147  1.0
  Ru  Ru8  1  0.61196404  0.61196404  0.88803596  1.0
  Ru  Ru9  1  0.88803596  0.88803596  0.61196404  1.0

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