LaScB6Os

High-Entropy Materials HEA

MP-ID: mp-3295158 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

LaScB6Os

MP-ID

mp-3295158

Elements

Sites

Density

7.5313

g/cm³

Volume

387.14

Å³

Cell a

3.6569

Cell b

9.1228

Cell c

11.6046

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
12.34	7.1719	40.5	(0,1,1)
15.27	5.8023	12.7	(0,0,2)
18.12	4.8959	1.7	(0,1,2)
19.46	4.5614	13.5	(0,2,0)
20.93	4.2452	27.3	(0,2,1)
24.34	3.6569	100.0	(1,0,0)
25.00	3.5613	13.1	(0,1,3)
27.38	3.2578	14.5	(1,1,1)
28.86	3.0937	4.0	(1,0,2)
30.30	2.9502	36.7	(0,2,3)
30.39	2.9416	42.0	(0,3,1)
30.82	2.9012	7.9	(0,0,4)
31.35	2.8532	9.1	(1,2,0)
32.31	2.7706	14.8	(1,2,1)
32.38	2.7647	57.0	(0,1,4)
33.26	2.6934	11.1	(0,3,2)
35.18	2.5513	9.4	(1,1,3)
37.63	2.3907	19.1	(0,3,3)
39.24	2.2961	46.4	(1,2,3)
39.31	2.2921	51.7	(1,3,1)
39.51	2.2807	10.1	(0,4,0)
39.66	2.2728	11.3	(1,0,4)
40.09	2.2493	2.8	(0,1,5)
40.92	2.2054	70.9	(1,1,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.70168

eV/atom

Energy/atom

-16.05798

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0580

eV/atom

Volume/atom

10.75

Å³

c/a Ratio

3.1734

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

0.7692

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.835%

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

-24.574

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmmw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295158

Reference Citation

The crystal structure and related material properties of LaScB6Os were obtained from the Materials Project database (MP-ID: mp-3295158, 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_LaScB6Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65685100
_cell_length_b   9.12276426
_cell_length_c   11.60460530
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScB6Os
_chemical_formula_sum   'La4 Sc4 B24 Os4'
_cell_volume   387.13647477
_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  0.32280586  0.41558506  1.0
  La  La1  1  0.00000000  0.67719414  0.58441494  1.0
  La  La2  1  0.00000000  0.82280586  0.08441494  1.0
  La  La3  1  0.00000000  0.17719414  0.91558506  1.0
  Sc  Sc4  1  0.00000000  0.94716870  0.37460583  1.0
  Sc  Sc5  1  0.00000000  0.05283130  0.62539417  1.0
  Sc  Sc6  1  0.00000000  0.44716870  0.12539417  1.0
  Sc  Sc7  1  0.00000000  0.55283130  0.87460583  1.0
  B  B8  1  0.50000000  0.56052087  0.42544615  1.0
  B  B9  1  0.50000000  0.43947913  0.57455385  1.0
  B  B10  1  0.50000000  0.06052087  0.07455385  1.0
  B  B11  1  0.50000000  0.93947913  0.92544615  1.0
  B  B12  1  0.50000000  0.75496018  0.41442898  1.0
  B  B13  1  0.50000000  0.24503982  0.58557102  1.0
  B  B14  1  0.50000000  0.25496018  0.08557102  1.0
  B  B15  1  0.50000000  0.74503982  0.91442898  1.0
  B  B16  1  0.50000000  0.79427956  0.26583472  1.0
  B  B17  1  0.50000000  0.20572044  0.73416428  1.0
  B  B18  1  0.50000000  0.29427956  0.23416528  1.0
  B  B19  1  0.50000000  0.70572044  0.76583572  1.0
  B  B20  1  0.50000000  0.62968647  0.18300881  1.0
  B  B21  1  0.50000000  0.37031353  0.81699119  1.0
  B  B22  1  0.50000000  0.12968647  0.31699119  1.0
  B  B23  1  0.50000000  0.87031353  0.68300881  1.0
  B  B24  1  0.50000000  0.98639369  0.21701647  1.0
  B  B25  1  0.50000000  0.01360631  0.78298353  1.0
  B  B26  1  0.50000000  0.48639369  0.28298353  1.0
  B  B27  1  0.50000000  0.51360631  0.71701647  1.0
  B  B28  1  0.50000000  0.59750219  0.02546146  1.0
  B  B29  1  0.50000000  0.40249781  0.97453854  1.0
  B  B30  1  0.50000000  0.09750219  0.47453854  1.0
  B  B31  1  0.50000000  0.90249781  0.52546146  1.0
  Os  Os32  1  0.00000000  0.64335070  0.31541064  1.0
  Os  Os33  1  0.00000000  0.35664930  0.68458936  1.0
  Os  Os34  1  0.00000000  0.14335070  0.18458936  1.0
  Os  Os35  1  0.00000000  0.85664930  0.81541064  1.0

Get direct link