LiY7(B6Os)4

High-Entropy Materials HEA

MP-ID: mp-3292099 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

LiY7(B6Os)4

MP-ID

mp-3292099

Elements

Sites

Density

7.2544

g/cm³

Volume

377.61

Å³

Cell a

3.6306

Cell b

9.0802

Cell c

11.4546

α Angle

90.09

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
7.72	11.4546	4.4	(0,0,1)
9.74	9.0801	2.9	(0,1,0)
12.43	7.1208	8.4	(0,1,-1)
12.45	7.1105	10.9	(0,1,1)
15.47	5.7273	23.8	(0,0,2)
18.30	4.8474	11.4	(0,1,-2)
18.33	4.8409	10.8	(0,1,2)
19.55	4.5401	2.5	(0,2,0)
21.04	4.2228	13.7	(0,2,-1)
21.06	4.2185	22.5	(0,2,1)
24.52	3.6306	100.0	(1,0,0)
25.29	3.5216	6.0	(0,1,-3)
25.32	3.5178	6.4	(0,1,3)
27.58	3.2344	2.7	(1,1,-1)
27.59	3.2335	3.6	(1,1,1)
29.12	3.0664	8.9	(1,0,2)
30.54	2.9274	21.2	(0,3,-1)
30.56	2.9252	12.7	(0,3,1)
30.57	2.9243	9.2	(0,2,-3)
30.62	2.9200	15.9	(0,2,3)
30.77	2.9059	5.1	(1,1,-2)
30.78	2.9045	4.8	(1,1,2)
31.23	2.8637	13.0	(0,0,4)
31.55	2.8354	1.8	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.66509

eV/atom

Energy/atom

-15.46607

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.4661

eV/atom

Volume/atom

10.49

Å³

c/a Ratio

3.1551

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.6021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001590

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

0.9324

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7521

J/mol·K

Ω Parameter

0.6032

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.809%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3681

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.506

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6726

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhzf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292099

Reference Citation

The crystal structure and related material properties of LiY7(B6Os)4 were obtained from the Materials Project database (MP-ID: mp-3292099, 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_LiY7(B6Os)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63055489
_cell_length_b   9.08015248
_cell_length_c   11.45463430
_cell_angle_alpha   90.08517544
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY7(B6Os)4
_chemical_formula_sum   'Li1 Y7 B24 Os4'
_cell_volume   377.61296571
_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  0.00000000  0.55676106  0.87044680  1.0
  Y  Y1  1  0.00000000  0.32389981  0.41762909  1.0
  Y  Y2  1  0.00000000  0.67566051  0.59257897  1.0
  Y  Y3  1  0.00000000  0.81937357  0.08079802  1.0
  Y  Y4  1  0.00000000  0.17919250  0.91107497  1.0
  Y  Y5  1  0.00000000  0.94329322  0.37216482  1.0
  Y  Y6  1  0.00000000  0.05719832  0.63057180  1.0
  Y  Y7  1  0.00000000  0.44442650  0.12393259  1.0
  B  B8  1  0.50000000  0.55350314  0.43300759  1.0
  B  B9  1  0.50000000  0.44760518  0.56982825  1.0
  B  B10  1  0.50000000  0.05314028  0.06589292  1.0
  B  B11  1  0.50000000  0.94227757  0.93251720  1.0
  B  B12  1  0.50000000  0.74718370  0.41910130  1.0
  B  B13  1  0.50000000  0.25394638  0.58296805  1.0
  B  B14  1  0.50000000  0.24849453  0.07965299  1.0
  B  B15  1  0.50000000  0.74425382  0.91758783  1.0
  B  B16  1  0.50000000  0.79008581  0.26485989  1.0
  B  B17  1  0.50000000  0.21319562  0.73614775  1.0
  B  B18  1  0.50000000  0.29142634  0.23308475  1.0
  B  B19  1  0.50000000  0.70441794  0.76752811  1.0
  B  B20  1  0.50000000  0.63039164  0.18412641  1.0
  B  B21  1  0.50000000  0.37654755  0.81682567  1.0
  B  B22  1  0.50000000  0.13206625  0.31396345  1.0
  B  B23  1  0.50000000  0.86698491  0.68792171  1.0
  B  B24  1  0.50000000  0.98334693  0.21161198  1.0
  B  B25  1  0.50000000  0.01532583  0.78926396  1.0
  B  B26  1  0.50000000  0.48248126  0.28656321  1.0
  B  B27  1  0.50000000  0.52038578  0.71599555  1.0
  B  B28  1  0.50000000  0.59796814  0.02081695  1.0
  B  B29  1  0.50000000  0.40798840  0.96734083  1.0
  B  B30  1  0.50000000  0.10768144  0.47120107  1.0
  B  B31  1  0.50000000  0.89206347  0.53056147  1.0
  Os  Os32  1  0.00000000  0.63678361  0.31994074  1.0
  Os  Os33  1  0.00000000  0.36500476  0.68246420  1.0
  Os  Os34  1  0.00000000  0.13844006  0.17799128  1.0
  Os  Os35  1  0.00000000  0.85721121  0.82203683  1.0

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