LaScB6Ru

High-Entropy Materials HEA

MP-ID: mp-3293227 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

LaScB6Ru

MP-ID

mp-3293227

Elements

Sites

Density

6.0074

g/cm³

Volume

386.76

Å³

Cell a

3.6615

Cell b

9.1157

Cell c

11.5875

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
12.35	7.1645	36.5	(0,1,1)
18.14	4.8897	4.6	(0,1,2)
19.48	4.5578	15.0	(0,2,0)
20.94	4.2415	3.1	(0,2,1)
24.31	3.6615	100.0	(1,0,0)
24.86	3.5822	1.6	(0,2,2)
25.04	3.5564	4.2	(0,1,3)
27.35	3.2604	13.5	(1,1,1)
30.33	2.9467	48.7	(0,2,3)
30.41	2.9392	54.5	(0,3,1)
30.50	2.9309	6.0	(1,1,2)
30.87	2.8969	12.7	(0,0,4)
31.34	2.8545	10.2	(1,2,0)
32.43	2.7608	55.3	(0,1,4)
33.30	2.6909	11.0	(0,3,2)
35.04	2.5606	1.9	(1,2,2)
35.18	2.5511	2.2	(1,1,3)
37.67	2.3882	11.7	(0,3,3)
39.24	2.2956	63.6	(1,2,3)
39.31	2.2921	69.2	(1,3,1)
39.54	2.2789	6.8	(0,4,0)
39.67	2.2718	18.3	(1,0,4)
40.94	2.2044	72.0	(1,1,4)
41.65	2.1683	17.2	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.71260

eV/atom

Energy/atom

-13.00659

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.0066

eV/atom

Volume/atom

10.74

Å³

c/a Ratio

3.1647

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

0.7193

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.815%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3551

smaller = more stable mixing

VEC

3.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.378

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjqp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293227

Reference Citation

The crystal structure and related material properties of LaScB6Ru were obtained from the Materials Project database (MP-ID: mp-3293227, 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_LaScB6Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66152338
_cell_length_b   9.11567848
_cell_length_c   11.58750535
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScB6Ru
_chemical_formula_sum   'La4 Sc4 B24 Ru4'
_cell_volume   386.75929349
_cell_formula_units_Z   4
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
  La  La0  1  0.00000000  0.32382886  0.41573089  1.0
  La  La1  1  0.00000000  0.67617114  0.58426911  1.0
  La  La2  1  0.00000000  0.82382886  0.08426911  1.0
  La  La3  1  0.00000000  0.17617114  0.91573089  1.0
  Sc  Sc4  1  0.00000000  0.94729282  0.37423594  1.0
  Sc  Sc5  1  0.00000000  0.05270718  0.62576406  1.0
  Sc  Sc6  1  0.00000000  0.44729282  0.12576406  1.0
  Sc  Sc7  1  0.00000000  0.55270718  0.87423594  1.0
  B  B8  1  0.50000000  0.56138342  0.42477446  1.0
  B  B9  1  0.50000000  0.43861658  0.57522554  1.0
  B  B10  1  0.50000000  0.06138342  0.07522554  1.0
  B  B11  1  0.50000000  0.93861658  0.92477446  1.0
  B  B12  1  0.50000000  0.75546318  0.41424880  1.0
  B  B13  1  0.50000000  0.24453682  0.58575120  1.0
  B  B14  1  0.50000000  0.25546318  0.08575120  1.0
  B  B15  1  0.50000000  0.74453682  0.91424880  1.0
  B  B16  1  0.50000000  0.79460697  0.26574727  1.0
  B  B17  1  0.50000000  0.20539303  0.73425273  1.0
  B  B18  1  0.50000000  0.29460697  0.23425273  1.0
  B  B19  1  0.50000000  0.70539303  0.76574727  1.0
  B  B20  1  0.50000000  0.62993850  0.18267164  1.0
  B  B21  1  0.50000000  0.37006150  0.81732836  1.0
  B  B22  1  0.50000000  0.12993850  0.31732836  1.0
  B  B23  1  0.50000000  0.87006150  0.68267164  1.0
  B  B24  1  0.50000000  0.98715562  0.21717773  1.0
  B  B25  1  0.50000000  0.01284438  0.78282227  1.0
  B  B26  1  0.50000000  0.48715562  0.28282227  1.0
  B  B27  1  0.50000000  0.51284438  0.71717773  1.0
  B  B28  1  0.50000000  0.59752679  0.02528193  1.0
  B  B29  1  0.50000000  0.40247321  0.97471807  1.0
  B  B30  1  0.50000000  0.09752679  0.47471807  1.0
  B  B31  1  0.50000000  0.90247321  0.52528193  1.0
  Ru  Ru32  1  0.00000000  0.64398312  0.31518721  1.0
  Ru  Ru33  1  0.00000000  0.35601688  0.68481279  1.0
  Ru  Ru34  1  0.00000000  0.14398312  0.18481279  1.0
  Ru  Ru35  1  0.00000000  0.85601688  0.81518721  1.0

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