Ta5Al(B2Ru5)2

High-Entropy Materials HEA

MP-ID: mp-3294207 · Space group: P4/m (#83)

Materials Project API

Basic Information

Formula

Ta5Al(B2Ru5)2

MP-ID

mp-3294207

Elements

Sites

Density

12.6767

g/cm³

Volume

260.11

Å³

Cell a

3.0027

Cell b

9.3072

Cell c

9.3072

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
9.50	9.3072	16.3	(0,1,0)
19.07	4.6536	4.2	(0,2,0)
21.35	4.1623	28.3	(0,2,1)
27.10	3.2906	3.9	(0,2,2)
28.78	3.1024	2.2	(0,3,0)
30.37	2.9432	2.5	(0,3,1)
31.30	2.8577	2.9	(1,1,0)
32.78	2.7318	1.2	(1,1,1)
34.75	2.5814	10.7	(0,3,2)
35.58	2.5231	9.9	(1,2,0)
36.91	2.4352	98.9	(1,2,1)
38.70	2.3268	5.8	(0,4,0)
39.94	2.2573	94.4	(0,4,1)
40.68	2.2180	36.5	(1,2,2)
41.15	2.1937	21.5	(0,3,3)
41.87	2.1576	1.4	(1,3,0)
43.03	2.1019	100.0	(1,3,1)
43.48	2.0812	33.5	(0,4,2)
46.39	1.9575	29.3	(1,3,2)
48.93	1.8614	3.4	(0,5,0)
49.56	1.8392	5.9	(1,4,0)
50.59	1.8043	1.7	(1,4,1)
51.60	1.7714	1.1	(1,3,3)
52.98	1.7283	5.1	(0,5,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.62489

eV/atom

Energy/atom

-27.29099

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.2910

eV/atom

Volume/atom

13.01

Å³

c/a Ratio

3.0996

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

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

0.8418

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.519%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2985

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8402

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflch

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294207

Reference Citation

The crystal structure and related material properties of Ta5Al(B2Ru5)2 were obtained from the Materials Project database (MP-ID: mp-3294207, 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_Ta5Al(B2Ru5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.00268416
_cell_length_b   9.30722372
_cell_length_c   9.30722372
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5Al(B2Ru5)2
_chemical_formula_sum   'Ta5 Al1 B4 Ru10'
_cell_volume   260.10575359
_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  0.00000000  0.67390342  0.81946781  1.0
  Ta  Ta1  1  0.00000000  0.32609658  0.18053219  1.0
  Ta  Ta2  1  0.00000000  0.81946781  0.32609658  1.0
  Ta  Ta3  1  0.00000000  0.18053219  0.67390342  1.0
  Ta  Ta4  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al5  1  0.00000000  0.50000000  0.50000000  1.0
  B  B6  1  0.00000000  0.87087895  0.61680665  1.0
  B  B7  1  0.00000000  0.12912105  0.38319335  1.0
  B  B8  1  0.00000000  0.61680665  0.12912105  1.0
  B  B9  1  0.00000000  0.38319335  0.87087895  1.0
  Ru  Ru10  1  0.50000000  0.71387788  0.56948882  1.0
  Ru  Ru11  1  0.50000000  0.28612212  0.43051118  1.0
  Ru  Ru12  1  0.50000000  0.78088918  0.07229485  1.0
  Ru  Ru13  1  0.50000000  0.21911082  0.92770515  1.0
  Ru  Ru14  1  0.50000000  0.56948882  0.28612212  1.0
  Ru  Ru15  1  0.50000000  0.43051118  0.71387788  1.0
  Ru  Ru16  1  0.50000000  0.07229485  0.21911082  1.0
  Ru  Ru17  1  0.50000000  0.92770515  0.78088918  1.0
  Ru  Ru18  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru19  1  0.50000000  0.50000000  0.00000000  1.0

Get direct link