Y4ThRu2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293858 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Y4ThRu2

MP-ID

mp-3293858

Elements

Sites

Density

6.9992

g/cm³

Volume

374.76

Å³

Cell a

6.4745

Cell b

7.2038

Cell c

8.7117

α Angle

96.09

β Angle

111.81

γ Angle

90.00

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
11.01	8.0349	25.0	(0,0,1)
12.37	7.1567	24.7	(0,1,0)
14.75	6.0054	33.8	(1,0,0)
15.61	5.6759	34.2	(0,1,-1)
17.51	5.0645	9.1	(0,1,1)
18.88	4.7002	32.0	(1,-1,0)
19.70	4.5066	63.4	(1,1,0)
21.53	4.1272	2.1	(1,0,1)
22.13	4.0175	40.9	(0,0,2)
23.92	3.7198	5.2	(1,-1,1)
23.92	3.7198	5.2	(1,1,-2)
25.85	3.4464	24.8	(1,1,1)
26.08	3.4171	3.2	(0,2,-1)
26.66	3.3440	10.3	(0,1,2)
27.55	3.2373	6.8	(2,0,-1)
28.44	3.1383	28.4	(0,2,1)
28.49	3.1334	23.4	(1,-2,0)
29.60	3.0179	33.0	(1,2,0)
29.75	3.0027	4.4	(2,0,0)
30.30	2.9495	100.0	(2,1,-1)
31.07	2.8788	78.7	(1,0,2)
31.07	2.8788	78.7	(1,0,-3)
31.52	2.8380	55.9	(0,2,-2)
31.62	2.8297	84.0	(1,-2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.36616

eV/atom

Energy/atom

-29.73455

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.7346

eV/atom

Volume/atom

26.77

Å³

c/a Ratio

1.3455

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

0.5597

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.454%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4363

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.459

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.536

Family

Y-rich Multi-Component

Matrix Element

Y · 0.571

Related Tasks

Related computation task IDs (1)

aaahfkow

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293858

Reference Citation

The crystal structure and related material properties of Y4ThRu2 were obtained from the Materials Project database (MP-ID: mp-3293858, 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_Y4ThRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47450484
_cell_length_b   7.20382814
_cell_length_c   8.71169060
_cell_angle_alpha   96.08816905
_cell_angle_beta   111.81424057
_cell_angle_gamma   90.00000026
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4ThRu2
_chemical_formula_sum   'Y8 Th2 Ru4'
_cell_volume   374.75884340
_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
  Y  Y0  1  0.02336811  0.08783882  0.81469522  1.0
  Y  Y1  1  0.20867388  0.41216118  0.18530478  1.0
  Y  Y2  1  0.64306386  0.81899532  0.43114028  1.0
  Y  Y3  1  0.21192358  0.68100468  0.56885972  1.0
  Y  Y4  1  0.35245432  0.18623259  0.56931319  1.0
  Y  Y5  1  0.78314113  0.31376741  0.43068681  1.0
  Y  Y6  1  0.42934938  0.75000000  1.00000000  1.0
  Y  Y7  1  0.57854038  0.25000000  0.00000000  1.0
  Th  Th8  1  0.99333367  0.90360826  0.19408697  1.0
  Th  Th9  1  0.79924670  0.59639174  0.80591303  1.0
  Ru  Ru10  1  0.83675938  0.58837723  0.21908248  1.0
  Ru  Ru11  1  0.61767590  0.91162277  0.78091752  1.0
  Ru  Ru12  1  0.15145308  0.43217943  0.78043545  1.0
  Ru  Ru13  1  0.37101863  0.06782057  0.21956455  1.0

Get direct link