DyY6Th7Rh6

High-Entropy Materials HEA

MP-ID: mp-3296412 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

DyY6Th7Rh6

MP-ID

mp-3296412

Elements

Sites

Density

9.1249

g/cm³

Volume

534.59

Å³

Cell a

9.7482

Cell b

9.7482

Cell c

6.4368

α Angle

89.99

β Angle

90.01

γ Angle

119.08

Space Group

Point Group

Crystal System

Monoclinic

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
10.38	8.5198	7.2	(1,0,-1,0)
10.38	8.5198	7.2	(0,1,-1,0)
10.53	8.4026	48.1	(1,-1,0,0)
13.76	6.4368	4.2	(0,0,0,1)
17.27	5.1360	69.2	(1,0,-1,-1)
17.27	5.1356	10.2	(1,0,-1,1)
17.35	5.1102	14.7	(1,-1,0,-1)
17.36	5.1093	11.1	(1,-1,0,1)
17.95	4.9421	1.8	(1,1,-2,0)
18.20	4.8735	3.3	(2,-1,-1,0)
18.20	4.8735	3.3	(1,-2,1,0)
20.85	4.2599	29.0	(2,0,-2,0)
20.85	4.2599	29.0	(0,2,-2,0)
21.15	4.2013	14.5	(2,-2,0,0)
22.68	3.9199	3.6	(1,1,-2,1)
22.89	3.8857	7.1	(2,-1,-1,-1)
25.07	3.5525	22.8	(2,0,-2,-1)
25.07	3.5522	5.7	(2,0,-2,1)
25.07	3.5522	5.7	(0,2,-2,-1)
25.31	3.5185	7.3	(2,-2,0,-1)
25.32	3.5179	26.1	(2,-2,0,1)
27.59	3.2332	52.5	(2,1,-3,0)
27.72	3.2184	35.2	(0,0,0,2)
27.87	3.2010	8.8	(3,-1,-2,0)

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Energy Properties

Formation Energy/atom

-0.63277

eV/atom

Energy/atom

-41.28315

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.2832

eV/atom

Volume/atom

26.73

Å³

c/a Ratio

0.6603

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3609

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.350

Element Family

Actinide

Solute Fraction

0.650

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2396

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3061

J/mol·K

Ω Parameter

1.1607

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.621%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4686

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.069

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8942

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfojc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296412

Reference Citation

The crystal structure and related material properties of DyY6Th7Rh6 were obtained from the Materials Project database (MP-ID: mp-3296412, 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_DyY6Th7Rh6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.74818884
_cell_length_b   9.74818673
_cell_length_c   6.43674541
_cell_angle_alpha   89.99078518
_cell_angle_beta   90.00921323
_cell_angle_gamma   119.07521125
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyY6Th7Rh6
_chemical_formula_sum   'Dy1 Y6 Th7 Rh6'
_cell_volume   534.58511251
_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  0.53633378  0.46366622  0.05010118  1.0
  Y  Y1  1  0.12746568  0.87253432  0.25578412  1.0
  Y  Y2  1  0.46231158  0.92559237  0.54698428  1.0
  Y  Y3  1  0.07440763  0.53768842  0.54698428  1.0
  Y  Y4  1  0.46271813  0.53728187  0.54653271  1.0
  Y  Y5  1  0.53643297  0.07445399  0.05075031  1.0
  Y  Y6  1  0.92554601  0.46356703  0.05075031  1.0
  Th  Th7  1  0.66666139  0.33333861  0.52132085  1.0
  Th  Th8  1  0.33281728  0.66718272  0.01864035  1.0
  Th  Th9  1  0.87491858  0.74680801  0.75718539  1.0
  Th  Th10  1  0.25319199  0.12508142  0.75718539  1.0
  Th  Th11  1  0.87404668  0.12595332  0.76039510  1.0
  Th  Th12  1  0.12986644  0.25314695  0.26054968  1.0
  Th  Th13  1  0.74685305  0.87013356  0.26054968  1.0
  Rh  Rh14  1  0.18466771  0.36880389  0.79972840  1.0
  Rh  Rh15  1  0.63119611  0.81533229  0.79972840  1.0
  Rh  Rh16  1  0.18513507  0.81486493  0.79350761  1.0
  Rh  Rh17  1  0.80273227  0.62392459  0.30362218  1.0
  Rh  Rh18  1  0.37607541  0.19726773  0.30362218  1.0
  Rh  Rh19  1  0.81662023  0.18337977  0.29751560  1.0

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