YTa5(B2Ru5)2

High-Entropy Materials HEA

MP-ID: mp-3294672 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YTa5(B2Ru5)2

MP-ID

mp-3294672

Elements

Sites

Density

12.5118

g/cm³

Volume

271.75

Å³

Cell a

9.4519

Cell b

9.4519

Cell c

3.0419

α Angle

90.00

β Angle

90.00

γ Angle

90.39

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
9.36	9.4517	20.6	(1,0,0)
13.20	6.7064	5.0	(1,-1,0)
13.29	6.6606	21.2	(1,1,0)
18.78	4.7258	3.5	(2,0,0)
20.96	4.2386	5.8	(2,-1,0)
21.08	4.2154	13.6	(2,1,0)
26.58	3.3532	9.1	(2,-2,0)
26.77	3.3303	6.0	(2,2,0)
29.83	2.9950	7.9	(3,-1,0)
29.96	2.9828	6.7	(3,1,0)
32.32	2.7703	5.1	(1,-1,1)
32.35	2.7670	9.5	(1,1,1)
34.09	2.6298	8.2	(3,-2,0)
34.32	2.6132	7.0	(3,2,0)
35.08	2.5578	2.0	(2,0,1)
36.35	2.4713	58.4	(2,-1,1)
36.42	2.4667	64.2	(2,1,1)
38.08	2.3629	19.3	(4,0,0)
39.24	2.2961	61.3	(4,-1,0)
39.37	2.2887	59.9	(4,1,0)
40.02	2.2530	47.1	(2,-2,1)
40.15	2.2460	30.2	(2,2,1)
40.35	2.2355	8.0	(3,-3,0)
40.64	2.2202	8.0	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.59007

eV/atom

Energy/atom

-27.93525

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.9353

eV/atom

Volume/atom

13.59

Å³

c/a Ratio

0.3218

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

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

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1648

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6843

J/mol·K

Ω Parameter

0.7605

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.419%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3318

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.200

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8402

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflue

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294672

Reference Citation

The crystal structure and related material properties of YTa5(B2Ru5)2 were obtained from the Materials Project database (MP-ID: mp-3294672, 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_YTa5(B2Ru5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.45188956
_cell_length_b   9.45188956
_cell_length_c   3.04190634
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.39257282
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTa5(B2Ru5)2
_chemical_formula_sum   'Y1 Ta5 B4 Ru10'
_cell_volume   271.75210728
_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
  Y  Y0  1  0.82472335  0.67527665  0.00000000  1.0
  Ta  Ta1  1  0.17780926  0.32219074  0.00000000  1.0
  Ta  Ta2  1  0.32493860  0.82326333  0.00000000  1.0
  Ta  Ta3  1  0.67673667  0.17506140  0.00000000  1.0
  Ta  Ta4  1  0.50121881  0.50049725  0.00000000  1.0
  Ta  Ta5  1  0.99950275  0.99878119  0.00000000  1.0
  B  B6  1  0.61832136  0.88167864  0.00000000  1.0
  B  B7  1  0.37680774  0.12319226  0.00000000  1.0
  B  B8  1  0.12375873  0.61930768  0.00000000  1.0
  B  B9  1  0.88069232  0.37624127  0.00000000  1.0
  Ru  Ru10  1  0.55711939  0.72532256  0.50000000  1.0
  Ru  Ru11  1  0.42599876  0.28373122  0.50000000  1.0
  Ru  Ru12  1  0.08336285  0.78269001  0.50000000  1.0
  Ru  Ru13  1  0.93054672  0.21527608  0.50000000  1.0
  Ru  Ru14  1  0.28472392  0.56945328  0.50000000  1.0
  Ru  Ru15  1  0.71730999  0.41663715  0.50000000  1.0
  Ru  Ru16  1  0.21626878  0.07400124  0.50000000  1.0
  Ru  Ru17  1  0.77467744  0.94288061  0.50000000  1.0
  Ru  Ru18  1  0.49536302  0.00463698  0.50000000  1.0
  Ru  Ru19  1  0.01011954  0.48988046  0.50000000  1.0

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