LiSc(Ta2B5)4

High-Entropy Materials HEA

MP-ID: mp-3292329 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiSc(Ta2B5)4

MP-ID

mp-3292329

Elements

Sites

Density

10.4496

g/cm³

Volume

272.64

Å³

Cell a

6.1554

Cell b

6.9922

Cell c

7.3278

α Angle

93.53

β Angle

102.16

γ Angle

116.07

Space Group

Point Group

Crystal System

Triclinic

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
12.55	7.0523	3.4	(0,0,1)
14.32	6.1832	16.2	(0,1,0)
16.15	5.4878	6.5	(1,-1,0)
17.33	5.1157	1.4	(0,1,-1)
18.00	4.9272	12.0	(1,0,-1)
19.30	4.5998	4.1	(1,-1,-1)
20.70	4.2909	6.2	(0,1,1)
21.65	4.1044	7.5	(1,-1,1)
23.43	3.7962	7.1	(1,0,1)
25.26	3.5262	4.5	(0,0,2)
25.75	3.4598	6.7	(1,-2,0)
26.35	3.3824	2.0	(1,0,-2)
26.35	3.3820	5.2	(1,1,-1)
26.66	3.3431	2.3	(1,1,0)
26.82	3.3245	100.0	(0,1,-2)
28.44	3.1383	5.0	(1,-1,-2)
28.46	3.1366	1.6	(1,-2,1)
29.44	3.0341	2.7	(0,2,-1)
29.71	3.0072	2.8	(2,-1,-1)
29.71	3.0066	2.8	(2,-1,0)
32.50	2.7552	1.0	(1,1,1)
33.62	2.6656	64.8	(2,0,0)
33.63	2.6647	64.7	(2,-2,-1)
33.63	2.6647	64.7	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.75045

eV/atom

Energy/atom

-19.06535

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.0654

eV/atom

Volume/atom

9.09

Å³

c/a Ratio

1.1905

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8495

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0629

J/mol·K

Ω Parameter

0.7822

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.213%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2997

smaller = more stable mixing

VEC

3.467

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.744

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6128

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiib

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292329

Reference Citation

The crystal structure and related material properties of LiSc(Ta2B5)4 were obtained from the Materials Project database (MP-ID: mp-3292329, 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_LiSc(Ta2B5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15536589
_cell_length_b   6.99218766
_cell_length_c   7.32781292
_cell_angle_alpha   93.53148121
_cell_angle_beta   102.15539585
_cell_angle_gamma   116.07192091
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc(Ta2B5)4
_chemical_formula_sum   'Li1 Sc1 Ta8 B20'
_cell_volume   272.64109528
_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
  Li  Li0  1  0.99948555  0.99954498  0.00016984  1.0
  Sc  Sc1  1  0.50010498  0.80006108  0.39961626  1.0
  Ta  Ta2  1  0.50127666  0.00289459  0.99965721  1.0
  Ta  Ta3  1  0.00065468  0.39797861  0.19934368  1.0
  Ta  Ta4  1  0.50158160  0.19948371  0.60067069  1.0
  Ta  Ta5  1  0.99817620  0.79611781  0.39932376  1.0
  Ta  Ta6  1  0.50148119  0.59891298  0.79935420  1.0
  Ta  Ta7  1  0.49732906  0.39920869  0.19879049  1.0
  Ta  Ta8  1  0.00130791  0.20383162  0.60258025  1.0
  Ta  Ta9  1  0.99856285  0.60221465  0.80037125  1.0
  B  B10  1  0.32930533  0.22960928  0.86965027  1.0
  B  B11  1  0.33312156  0.63354524  0.06675609  1.0
  B  B12  1  0.16521550  0.36217597  0.93667572  1.0
  B  B13  1  0.33022961  0.03349746  0.26454024  1.0
  B  B14  1  0.16505563  0.76938288  0.12888149  1.0
  B  B15  1  0.83530192  0.22966743  0.87042734  1.0
  B  B16  1  0.16501347  0.16494761  0.32782396  1.0
  B  B17  1  0.83569357  0.63937622  0.06288431  1.0
  B  B18  1  0.33272377  0.43283110  0.46448282  1.0
  B  B19  1  0.66754754  0.36730926  0.93309727  1.0
  B  B20  1  0.83516432  0.03358568  0.26370763  1.0
  B  B21  1  0.66925628  0.76924227  0.12965776  1.0
  B  B22  1  0.33430694  0.83514673  0.66672688  1.0
  B  B23  1  0.16776427  0.56754845  0.53347813  1.0
  B  B24  1  0.66563185  0.16447341  0.33413329  1.0
  B  B25  1  0.83220969  0.43232971  0.46673241  1.0
  B  B26  1  0.16460916  0.96609877  0.73845776  1.0
  B  B27  1  0.83507710  0.83425913  0.67116360  1.0
  B  B28  1  0.66701563  0.56763137  0.53375375  1.0
  B  B29  1  0.66979420  0.96709531  0.73708966  1.0

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