Ta3MnB3Ru2

High-Entropy Materials HEA

MP-ID: mp-3296045 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

Ta3MnB3Ru2

MP-ID

mp-3296045

Elements

Sites

Density

13.1423

g/cm³

Volume

210.34

Å³

Cell a

3.1051

Cell b

6.2987

Cell c

10.7544

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

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
16.31	5.4351	2.6	(0,1,1)
16.49	5.3772	2.5	(0,0,2)
21.73	4.0896	4.3	(0,1,2)
28.34	3.1493	16.4	(0,2,0)
28.65	3.1156	37.4	(0,1,3)
28.75	3.1051	15.2	(1,0,0)
32.14	2.7851	34.1	(1,1,0)
32.96	2.7175	12.6	(0,2,2)
33.32	2.6890	7.1	(1,0,2)
33.33	2.6886	3.3	(0,0,4)
36.33	2.4731	1.2	(1,1,2)
36.33	2.4728	25.2	(0,1,4)
38.03	2.3660	26.0	(0,2,3)
40.81	2.2111	36.3	(1,2,0)
41.04	2.1993	100.0	(1,1,3)
41.70	2.1658	28.0	(1,2,1)
43.08	2.0996	12.0	(0,3,0)
43.94	2.0607	18.7	(0,3,1)
44.29	2.0450	25.8	(1,2,2)
44.30	2.0448	13.5	(0,2,4)
44.51	2.0355	15.3	(0,1,5)
44.58	2.0326	29.4	(1,0,4)
48.36	1.8819	8.4	(1,2,3)
50.37	1.8117	8.0	(0,3,3)

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Energy Properties

Formation Energy/atom

-0.68057

eV/atom

Energy/atom

-26.60801

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.6080

eV/atom

Volume/atom

11.69

Å³

c/a Ratio

3.4634

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

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

Ta · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.8384

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.443%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3000

smaller = more stable mixing

VEC

5.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.155

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnuz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296045

Reference Citation

The crystal structure and related material properties of Ta3MnB3Ru2 were obtained from the Materials Project database (MP-ID: mp-3296045, 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_Ta3MnB3Ru2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.10513286
_cell_length_b   6.29866408
_cell_length_c   10.75441473
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3MnB3Ru2
_chemical_formula_sum   'Ta6 Mn2 B6 Ru4'
_cell_volume   210.33687393
_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  0.00000000  0.22403053  0.95101941  1.0
  Ta  Ta1  1  0.00000000  0.77596947  0.04898059  1.0
  Ta  Ta2  1  0.00000000  0.22403053  0.54898059  1.0
  Ta  Ta3  1  0.00000000  0.77596947  0.45101941  1.0
  Ta  Ta4  1  0.00000000  0.13775792  0.25000000  1.0
  Ta  Ta5  1  0.00000000  0.86224208  0.75000000  1.0
  Mn  Mn6  1  0.50000000  0.80050270  0.25000000  1.0
  Mn  Mn7  1  0.50000000  0.19949730  0.75000000  1.0
  B  B8  1  0.50000000  0.04817836  0.08552553  1.0
  B  B9  1  0.50000000  0.95182164  0.91447447  1.0
  B  B10  1  0.50000000  0.04817836  0.41447447  1.0
  B  B11  1  0.50000000  0.95182164  0.58552553  1.0
  B  B12  1  0.00000000  0.56355288  0.25000000  1.0
  B  B13  1  0.00000000  0.43644712  0.75000000  1.0
  Ru  Ru14  1  0.50000000  0.42674138  0.12445053  1.0
  Ru  Ru15  1  0.50000000  0.57325862  0.87554947  1.0
  Ru  Ru16  1  0.50000000  0.42674138  0.37554947  1.0
  Ru  Ru17  1  0.50000000  0.57325862  0.62445053  1.0

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