LuTa5(B2Ru5)2

High-Entropy Materials HEA

MP-ID: mp-3296815 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LuTa5(B2Ru5)2

MP-ID

mp-3296815

Elements

Sites

Density

13.1281

g/cm³

Volume

269.88

Å³

Cell a

9.4199

Cell b

9.4199

Cell c

3.0415

α Angle

90.00

β Angle

90.00

γ Angle

90.20

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
9.39	9.4198	1.0	(1,0,0)
13.27	6.6724	4.6	(1,-1,0)
13.32	6.6493	8.5	(1,1,0)
21.06	4.2185	12.9	(2,-1,0)
21.12	4.2068	14.9	(2,1,0)
26.72	3.3362	7.4	(2,-2,0)
26.82	3.3246	9.3	(2,2,0)
29.97	2.9819	9.0	(3,-1,0)
30.03	2.9757	9.1	(3,1,0)
32.35	2.7675	6.6	(1,-1,1)
32.37	2.7659	5.2	(1,1,1)
34.27	2.6168	5.9	(3,-2,0)
34.38	2.6084	8.0	(3,2,0)
35.12	2.5550	3.2	(2,0,1)
36.42	2.4671	70.9	(2,-1,1)
36.45	2.4648	68.6	(2,1,1)
38.22	2.3550	15.9	(4,0,0)
39.41	2.2865	66.0	(4,-1,0)
39.48	2.2828	67.1	(4,1,0)
40.12	2.2476	41.2	(2,-2,1)
40.18	2.2441	36.2	(2,2,1)
40.56	2.2241	10.1	(3,-3,0)
40.71	2.2164	10.1	(3,3,0)
42.45	2.1293	100.0	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.61602

eV/atom

Energy/atom

-28.84951

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.8495

eV/atom

Volume/atom

13.49

Å³

c/a Ratio

0.3229

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0037

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

0.9261

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.050%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3265

smaller = more stable mixing

VEC

5.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.151

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8402

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoyp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296815

Reference Citation

The crystal structure and related material properties of LuTa5(B2Ru5)2 were obtained from the Materials Project database (MP-ID: mp-3296815, 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_LuTa5(B2Ru5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.41986095
_cell_length_b   9.41986095
_cell_length_c   3.04147609
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.19891469
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuTa5(B2Ru5)2
_chemical_formula_sum   'Lu1 Ta5 B4 Ru10'
_cell_volume   269.88004457
_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
  Lu  Lu0  1  0.82480841  0.67519159  0.00000000  1.0
  Ta  Ta1  1  0.17693995  0.32306005  0.00000000  1.0
  Ta  Ta2  1  0.32496819  0.82318724  0.00000000  1.0
  Ta  Ta3  1  0.67681276  0.17503181  0.00000000  1.0
  Ta  Ta4  1  0.50178693  0.50089448  0.00000000  1.0
  Ta  Ta5  1  0.99910552  0.99821307  0.00000000  1.0
  B  B6  1  0.62013729  0.87986271  0.00000000  1.0
  B  B7  1  0.37707850  0.12292150  0.00000000  1.0
  B  B8  1  0.12249663  0.61991428  0.00000000  1.0
  B  B9  1  0.88008572  0.37750337  0.00000000  1.0
  Ru  Ru10  1  0.56030446  0.72347531  0.50000000  1.0
  Ru  Ru11  1  0.42622666  0.28356829  0.50000000  1.0
  Ru  Ru12  1  0.08067053  0.78268509  0.50000000  1.0
  Ru  Ru13  1  0.92966957  0.21583344  0.50000000  1.0
  Ru  Ru14  1  0.28416656  0.57033043  0.50000000  1.0
  Ru  Ru15  1  0.71731491  0.41932947  0.50000000  1.0
  Ru  Ru16  1  0.21643171  0.07377334  0.50000000  1.0
  Ru  Ru17  1  0.77652469  0.93969554  0.50000000  1.0
  Ru  Ru18  1  0.49642352  0.00357648  0.50000000  1.0
  Ru  Ru19  1  0.00804948  0.49195052  0.50000000  1.0

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