Dy4ThRu2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295451 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Dy4ThRu2

MP-ID

mp-3295451

Elements

Sites

Density

9.8094

g/cm³

Volume

367.06

Å³

Cell a

8.6445

Cell b

8.6445

Cell c

7.1635

α Angle

83.90

β Angle

83.90

γ Angle

43.65

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
11.10	7.9722	2.9	(1,1,0)
12.44	7.1164	2.2	(0,0,1)
14.86	5.9612	1.0	(1,0,0)
15.71	5.6394	2.6	(1,1,1)
19.01	4.6692	2.6	(1,0,1)
19.83	4.4764	13.6	(1,0,-1)
22.30	3.9861	3.0	(2,2,0)
25.03	3.5582	2.1	(0,0,2)
26.04	3.4218	10.4	(2,1,-1)
26.23	3.3972	3.2	(1,1,2)
27.76	3.2137	4.4	(1,-1,0)
28.62	3.1191	19.8	(1,1,-2)
28.66	3.1146	28.8	(1,0,2)
29.79	2.9993	14.1	(1,0,-2)
29.98	2.9806	2.7	(2,0,0)
30.52	2.9289	69.9	(1,-1,1)
31.31	2.8566	100.0	(3,2,0)
31.73	2.8197	29.8	(2,2,2)
31.83	2.8118	21.5	(2,1,2)
31.83	2.8118	21.5	(1,2,2)
32.06	2.7921	29.9	(2,0,1)
32.56	2.7503	25.0	(3,2,1)
33.08	2.7082	30.0	(2,0,-1)
33.73	2.6574	13.7	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.40413

eV/atom

Energy/atom

-36.44006

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.4401

eV/atom

Volume/atom

26.22

Å³

c/a Ratio

0.8287

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.615%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4363

smaller = more stable mixing

VEC

8.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmyd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295451

Reference Citation

The crystal structure and related material properties of Dy4ThRu2 were obtained from the Materials Project database (MP-ID: mp-3295451, 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_Dy4ThRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64453747
_cell_length_b   8.64453742
_cell_length_c   7.16351113
_cell_angle_alpha   83.89850609
_cell_angle_beta   83.89850495
_cell_angle_gamma   43.64823292
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy4ThRu2
_chemical_formula_sum   'Dy8 Th2 Ru4'
_cell_volume   367.06006286
_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  0.21558485  0.35371855  0.31306807  1.0
  Dy  Dy1  1  0.64628145  0.78441515  0.18693193  1.0
  Dy  Dy2  1  0.78907170  0.64279632  0.68259606  1.0
  Dy  Dy3  1  0.35720368  0.21092830  0.81740394  1.0
  Dy  Dy4  1  0.97587953  0.21045123  0.08676574  1.0
  Dy  Dy5  1  0.78954877  0.02412047  0.41323426  1.0
  Dy  Dy6  1  0.57317530  0.42682470  0.75000000  1.0
  Dy  Dy7  1  0.42272425  0.57727575  0.25000000  1.0
  Th  Th8  1  0.20294084  0.99090304  0.59341679  1.0
  Th  Th9  1  0.00909696  0.79705916  0.90658321  1.0
  Ru  Ru10  1  0.16561645  0.61588381  0.58591154  1.0
  Ru  Ru11  1  0.38411619  0.83438355  0.91408846  1.0
  Ru  Ru12  1  0.84485726  0.37609722  0.43092310  1.0
  Ru  Ru13  1  0.62390278  0.15514274  0.06907690  1.0

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