Dy3Th11(TcOs2)2

High-Entropy Materials HEA

MP-ID: mp-3292241 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Dy3Th11(TcOs2)2

MP-ID

mp-3292241

Elements

Sites

Density

12.2831

g/cm³

Volume

540.33

Å³

Cell a

9.8164

Cell b

9.8878

Cell c

6.4418

α Angle

89.89

β Angle

90.04

γ Angle

120.21

Space Group

Point Group

Crystal System

Triclinic

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
10.35	8.5448	9.7	(0,1,0)
10.36	8.5410	1.7	(1,-1,0)
10.43	8.4831	12.0	(1,0,0)
13.75	6.4418	5.8	(0,0,1)
17.22	5.1483	14.2	(0,1,1)
17.23	5.1466	15.2	(1,-1,-1)
17.25	5.1394	7.0	(1,-1,1)
17.25	5.1393	5.9	(0,1,-1)
17.28	5.1311	1.8	(1,0,1)
17.29	5.1294	8.8	(1,0,-1)
17.94	4.9439	7.3	(1,-2,0)
18.07	4.9102	8.8	(1,1,0)
18.07	4.9080	3.9	(2,-1,0)
20.79	4.2724	8.5	(0,2,0)
20.80	4.2705	4.9	(2,-2,0)
20.94	4.2415	3.3	(2,0,0)
22.69	3.9184	2.9	(1,-2,1)
22.76	3.9075	1.5	(1,1,1)
24.99	3.5635	8.4	(0,2,1)
25.00	3.5617	1.3	(2,-2,-1)
25.03	3.5575	2.9	(0,2,-1)
25.03	3.5570	4.2	(2,-2,1)
25.14	3.5420	4.2	(2,0,-1)
27.57	3.2358	12.2	(1,-3,0)

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Energy Properties

Formation Energy/atom

-0.31879

eV/atom

Energy/atom

-58.72097

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-58.7210

eV/atom

Volume/atom

27.02

Å³

c/a Ratio

0.6562

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0067

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.550

Element Family

Actinide

Solute Fraction

0.450

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1655

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6902

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.189%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3834

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8407

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfier

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292241

Reference Citation

The crystal structure and related material properties of Dy3Th11(TcOs2)2 were obtained from the Materials Project database (MP-ID: mp-3292241, 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…

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Raw CIF Data

# generated using pymatgen
data_Dy3Th11(TcOs2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.81636131
_cell_length_b   9.88783475
_cell_length_c   6.44176913
_cell_angle_alpha   89.89208041
_cell_angle_beta   90.03653536
_cell_angle_gamma   120.21141938
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Th11(TcOs2)2
_chemical_formula_sum   'Dy3 Th11 Tc2 Os4'
_cell_volume   540.32810011
_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  0.46013383  0.53522178  0.29931586  1.0
  Dy  Dy1  1  0.07266391  0.53413126  0.30271566  1.0
  Dy  Dy2  1  0.92889849  0.46478632  0.79988295  1.0
  Th  Th3  1  0.25292949  0.12848493  0.51000799  1.0
  Th  Th4  1  0.54171146  0.07732032  0.79906942  1.0
  Th  Th5  1  0.74937461  0.87350852  0.01563553  1.0
  Th  Th6  1  0.66806431  0.33478465  0.26731532  1.0
  Th  Th7  1  0.12186044  0.86955245  0.01029991  1.0
  Th  Th8  1  0.46266816  0.92224191  0.29840009  1.0
  Th  Th9  1  0.53837579  0.46696867  0.80334429  1.0
  Th  Th10  1  0.87652851  0.12776944  0.51458875  1.0
  Th  Th11  1  0.12042475  0.25077026  0.01407124  1.0
  Th  Th12  1  0.87488486  0.74844758  0.50994416  1.0
  Th  Th13  1  0.33201849  0.66539463  0.76765981  1.0
  Tc  Tc14  1  0.81332848  0.63756564  0.04207742  1.0
  Tc  Tc15  1  0.81344485  0.17616373  0.04397085  1.0
  Os  Os16  1  0.62858659  0.81463873  0.54566894  1.0
  Os  Os17  1  0.37099657  0.18669258  0.04322228  1.0
  Os  Os18  1  0.18482930  0.36796145  0.55253271  1.0
  Os  Os19  1  0.18827711  0.81759516  0.54427480  1.0

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