Ta5Fe(B2Ru5)2

High-Entropy Materials HEA

MP-ID: mp-3296463 · Space group: P4/m (#83)

Materials Project API

Basic Information

Formula

Ta5Fe(B2Ru5)2

MP-ID

mp-3296463

Elements

Sites

Density

12.8636

g/cm³

Volume

260.05

Å³

Cell a

9.2971

Cell b

9.2971

Cell c

3.0086

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/m

Point Group

4/m

Crystal System

Tetragonal

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
9.51	9.2971	8.4	(1,0,0)
19.09	4.6486	2.3	(2,0,0)
21.37	4.1578	23.1	(2,1,0)
27.13	3.2870	5.0	(2,2,0)
28.81	3.0990	1.3	(3,0,0)
30.40	2.9400	3.5	(3,1,0)
31.25	2.8624	1.7	(1,0,1)
32.74	2.7357	2.0	(1,1,1)
34.79	2.5786	9.3	(3,2,0)
35.54	2.5258	7.4	(2,0,1)
36.88	2.4374	90.7	(2,1,1)
38.74	2.3243	6.2	(4,0,0)
39.98	2.2549	87.2	(4,1,0)
40.65	2.2193	37.0	(2,2,1)
41.20	2.1914	18.4	(3,3,0)
43.02	2.1027	100.0	(3,1,1)
43.53	2.0789	33.7	(4,2,0)
46.38	1.9579	26.9	(3,2,1)
48.99	1.8594	2.4	(4,3,0)
49.56	1.8393	4.6	(4,0,1)
50.59	1.8044	1.2	(4,1,1)
53.04	1.7264	4.5	(5,2,0)
55.95	1.6435	1.9	(4,4,0)
57.83	1.5944	13.5	(5,3,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.53180

eV/atom

Energy/atom

-27.58197

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.5820

eV/atom

Volume/atom

13.00

Å³

c/a Ratio

0.3236

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1584

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015990

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

0.8107

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.412%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2892

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.088

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8402

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfolb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296463

Reference Citation

The crystal structure and related material properties of Ta5Fe(B2Ru5)2 were obtained from the Materials Project database (MP-ID: mp-3296463, 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_Ta5Fe(B2Ru5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.29710401
_cell_length_b   9.29710401
_cell_length_c   3.00859205
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5Fe(B2Ru5)2
_chemical_formula_sum   'Ta5 Fe1 B4 Ru10'
_cell_volume   260.05109321
_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
  Ta  Ta0  1  0.81967758  0.67409918  0.00000000  1.0
  Ta  Ta1  1  0.18032242  0.32590082  0.00000000  1.0
  Ta  Ta2  1  0.32590082  0.81967758  0.00000000  1.0
  Ta  Ta3  1  0.67409918  0.18032242  0.00000000  1.0
  Ta  Ta4  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe5  1  0.50000000  0.50000000  0.00000000  1.0
  B  B6  1  0.61703663  0.87068326  0.00000000  1.0
  B  B7  1  0.38296337  0.12931674  0.00000000  1.0
  B  B8  1  0.12931674  0.61703663  0.00000000  1.0
  B  B9  1  0.87068326  0.38296337  0.00000000  1.0
  Ru  Ru10  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru11  1  0.00000000  0.50000000  0.50000000  1.0
  Ru  Ru12  1  0.56928393  0.71379727  0.50000000  1.0
  Ru  Ru13  1  0.43071607  0.28620273  0.50000000  1.0
  Ru  Ru14  1  0.07285247  0.78102063  0.50000000  1.0
  Ru  Ru15  1  0.92714753  0.21897937  0.50000000  1.0
  Ru  Ru16  1  0.28620273  0.56928393  0.50000000  1.0
  Ru  Ru17  1  0.71379727  0.43071607  0.50000000  1.0
  Ru  Ru18  1  0.21897937  0.07285247  0.50000000  1.0
  Ru  Ru19  1  0.78102063  0.92714753  0.50000000  1.0

Get direct link