DyHo4(Th3Ru2)3

High-Entropy Materials HEA

MP-ID: mp-3294770 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

DyHo4(Th3Ru2)3

MP-ID

mp-3294770

Elements

Sites

Density

11.1090

g/cm³

Volume

525.71

Å³

Cell a

9.6917

Cell b

9.8055

Cell c

6.4123

α Angle

89.92

β Angle

90.18

γ Angle

120.38

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

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
10.46	8.4594	1.1	(0,1,0)
10.58	8.3611	1.2	(1,0,0)
17.33	5.1164	16.8	(1,-1,-1)
17.35	5.1107	2.8	(0,1,-1)
17.36	5.1095	12.3	(0,1,1)
17.40	5.0954	3.8	(1,0,-1)
17.45	5.0811	2.9	(1,0,1)
18.09	4.9028	11.2	(1,-2,0)
18.31	4.8454	2.3	(2,-1,0)
21.00	4.2297	4.2	(0,2,0)
21.01	4.2289	2.0	(2,-2,0)
22.98	3.8697	2.3	(1,1,-1)
23.04	3.8598	3.4	(2,-1,1)
25.20	3.5347	15.5	(2,-2,-1)
25.22	3.5312	11.1	(0,2,-1)
25.23	3.5303	14.0	(0,2,1)
25.26	3.5259	10.8	(2,-2,1)
25.40	3.5067	12.1	(2,0,-1)
25.47	3.4974	15.3	(2,0,1)
27.81	3.2079	24.6	(1,-3,0)
27.81	3.2077	26.5	(2,-3,0)
27.83	3.2061	15.1	(0,0,2)
28.05	3.1814	26.8	(1,2,0)
28.05	3.1808	27.0	(3,-2,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.43348

eV/atom

Energy/atom

-49.30007

eV/atom

Energy above Hull

0.0004

eV/atom

Uncorrected Energy

-49.3001

eV/atom

Volume/atom

26.29

Å³

c/a Ratio

0.6616

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0140

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

Th · 0.450

Element Family

Actinide

Solute Fraction

0.550

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1922

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9119

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.343%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4252

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8600

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflxy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294770

Reference Citation

The crystal structure and related material properties of DyHo4(Th3Ru2)3 were obtained from the Materials Project database (MP-ID: mp-3294770, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_DyHo4(Th3Ru2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.69165869
_cell_length_b   9.80553251
_cell_length_c   6.41229769
_cell_angle_alpha   89.91896422
_cell_angle_beta   90.18481319
_cell_angle_gamma   120.37759459
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyHo4(Th3Ru2)3
_chemical_formula_sum   'Dy1 Ho4 Th9 Ru6'
_cell_volume   525.71004949
_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  0.45936502  0.53435293  0.30022677  1.0
  Ho  Ho1  1  0.07105381  0.53302151  0.30355722  1.0
  Ho  Ho2  1  0.92845346  0.46268591  0.80129444  1.0
  Ho  Ho3  1  0.25316437  0.12679481  0.51020898  1.0
  Ho  Ho4  1  0.54011970  0.07642621  0.79636231  1.0
  Th  Th5  1  0.74746160  0.87638553  0.01391934  1.0
  Th  Th6  1  0.66599147  0.33216990  0.26624469  1.0
  Th  Th7  1  0.12572073  0.87470104  0.00616662  1.0
  Th  Th8  1  0.45896182  0.92413293  0.30318233  1.0
  Th  Th9  1  0.53683922  0.46076992  0.79914777  1.0
  Th  Th10  1  0.88202054  0.13124806  0.51713383  1.0
  Th  Th11  1  0.12389466  0.24882850  0.01427242  1.0
  Th  Th12  1  0.87731408  0.74895368  0.50869548  1.0
  Th  Th13  1  0.33438484  0.66778532  0.76891662  1.0
  Ru  Ru14  1  0.81096378  0.63038221  0.04274899  1.0
  Ru  Ru15  1  0.81997793  0.18292937  0.04993795  1.0
  Ru  Ru16  1  0.63418427  0.82227237  0.53943601  1.0
  Ru  Ru17  1  0.36999128  0.18749751  0.03849700  1.0
  Ru  Ru18  1  0.17777883  0.37277337  0.55706851  1.0
  Ru  Ru19  1  0.18235959  0.80588893  0.54697771  1.0

Get direct link