Ta3Be2Co3Ru2

High-Entropy Materials HEA

MP-ID: mp-3296394 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Ta3Be2Co3Ru2

MP-ID

mp-3296394

Elements

Sites

Density

12.5159

g/cm³

Volume

249.38

Å³

Cell a

9.0709

Cell b

8.7177

Cell c

3.1536

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

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
14.09	6.2855	26.2	(1,1,0)
19.57	4.5355	4.2	(2,0,0)
20.37	4.3589	2.4	(0,2,0)
22.09	4.0235	38.9	(2,1,0)
22.63	3.9288	14.1	(1,2,0)
28.30	3.1536	6.9	(0,0,1)
28.40	3.1428	15.7	(2,2,0)
31.31	2.8567	17.8	(3,1,0)
31.75	2.8187	8.8	(1,1,1)
32.35	2.7674	20.6	(1,3,0)
35.12	2.5550	3.6	(0,2,1)
36.15	2.4844	5.0	(3,2,0)
36.19	2.4820	57.7	(2,1,1)
36.54	2.4593	96.7	(1,2,1)
36.73	2.4468	3.3	(2,3,0)
39.75	2.2677	9.3	(4,0,0)
40.52	2.2261	88.6	(2,2,1)
41.13	2.1947	53.5	(4,1,0)
41.43	2.1794	1.8	(0,4,0)
42.67	2.1191	57.6	(1,4,0)
42.71	2.1172	100.0	(3,1,1)
43.18	2.0952	16.3	(3,3,0)
43.51	2.0801	84.5	(1,3,1)
45.07	2.0118	27.3	(4,2,0)

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Energy Properties

Formation Energy/atom

-0.35025

eV/atom

Energy/atom

-24.85057

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.8506

eV/atom

Volume/atom

12.47

Å³

c/a Ratio

0.3477

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1615

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.300

Element Family

5d-TM

Solute Fraction

0.700

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3662

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.3582

J/mol·K

Ω Parameter

0.7296

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.449%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2655

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.595

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoik

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296394

Reference Citation

The crystal structure and related material properties of Ta3Be2Co3Ru2 were obtained from the Materials Project database (MP-ID: mp-3296394, 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_Ta3Be2Co3Ru2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07089079
_cell_length_b   8.71770848
_cell_length_c   3.15358646
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Be2Co3Ru2
_chemical_formula_sum   'Ta6 Be4 Co6 Ru4'
_cell_volume   249.37735993
_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
  Ta  Ta0  1  0.82405293  0.67250023  0.00000000  1.0
  Ta  Ta1  1  0.17594707  0.32749977  0.00000000  1.0
  Ta  Ta2  1  0.32405293  0.82749977  0.00000000  1.0
  Ta  Ta3  1  0.67594707  0.17250023  0.00000000  1.0
  Ta  Ta4  1  0.50000000  0.50000000  0.00000000  1.0
  Ta  Ta5  1  0.00000000  0.00000000  0.00000000  1.0
  Be  Be6  1  0.60434382  0.87504833  0.00000000  1.0
  Be  Be7  1  0.39565618  0.12495167  0.00000000  1.0
  Be  Be8  1  0.10434382  0.62495167  0.00000000  1.0
  Be  Be9  1  0.89565618  0.37504833  0.00000000  1.0
  Co  Co10  1  0.56407050  0.71385895  0.50000000  1.0
  Co  Co11  1  0.43592950  0.28614105  0.50000000  1.0
  Co  Co12  1  0.06407050  0.78614105  0.50000000  1.0
  Co  Co13  1  0.93592950  0.21385895  0.50000000  1.0
  Co  Co14  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co15  1  0.00000000  0.50000000  0.50000000  1.0
  Ru  Ru16  1  0.27962822  0.57107238  0.50000000  1.0
  Ru  Ru17  1  0.72037178  0.42892762  0.50000000  1.0
  Ru  Ru18  1  0.22037178  0.07107238  0.50000000  1.0
  Ru  Ru19  1  0.77962822  0.92892762  0.50000000  1.0

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