LuB4Os

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-973529 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

LuB4Os

MP-ID

mp-973529

Elements

Sites

Density

11.4329

g/cm³

Volume

237.29

Å³

Cell a

3.5282

Cell b

5.8976

Cell c

11.4038

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
15.54	5.7019	1.2	(0,0,2)
16.93	5.2385	4.3	(0,1,1)
21.68	4.0993	1.1	(0,1,2)
25.24	3.5282	100.0	(1,0,0)
27.92	3.1951	10.4	(0,1,3)
30.31	2.9488	1.5	(0,2,0)
30.55	2.9264	1.3	(1,1,1)
31.33	2.8549	59.7	(0,2,1)
31.38	2.8510	38.6	(0,0,4)
34.96	2.5668	23.6	(0,1,4)
37.99	2.3683	12.1	(1,1,3)
38.64	2.3299	31.9	(0,2,3)
39.84	2.2626	1.5	(1,2,0)
40.65	2.2194	69.7	(1,2,1)
40.69	2.2175	44.2	(1,0,4)
42.50	2.1272	6.1	(0,1,5)
43.61	2.0756	30.3	(1,1,4)
46.72	1.9443	42.5	(1,2,3)
46.90	1.9373	1.2	(0,3,1)
50.07	1.8217	8.4	(1,1,5)
50.59	1.8041	6.8	(0,2,5)
51.83	1.7641	20.7	(2,0,0)
52.40	1.7462	2.6	(0,3,3)
54.00	1.6981	2.3	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.59780

eV/atom

Energy/atom

-7.67557

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7360

eV/atom

Volume/atom

9.89

Å³

c/a Ratio

3.2321

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

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

3.7018

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.324%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3045

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Interstitial Alloy

Matrix Element

B · 0.667

Related Tasks

Related computation task IDs (5)

aaadpenp aaadrivd aaaeskgj aaafwuut aaafzyir

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973529

Reference Citation

The crystal structure and related material properties of LuB4Os were obtained from the Materials Project database (MP-ID: mp-973529, 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_LuB4Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52823894
_cell_length_b   5.89759129
_cell_length_c   11.40378026
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuB4Os
_chemical_formula_sum   'Lu4 B16 Os4'
_cell_volume   237.29112822
_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
  Lu  Lu0  1  0.50000000  0.12904531  0.65005588  1.0
  Lu  Lu1  1  0.50000000  0.87095469  0.34994412  1.0
  Lu  Lu2  1  0.50000000  0.62904531  0.84994412  1.0
  Lu  Lu3  1  0.50000000  0.37095469  0.15005588  1.0
  B  B4  1  0.00000000  0.47622876  0.69253094  1.0
  B  B5  1  0.00000000  0.52377124  0.30746906  1.0
  B  B6  1  -0.00000000  0.97622876  0.80746906  1.0
  B  B7  1  -0.00000000  0.02377124  0.19253094  1.0
  B  B8  1  -0.00000000  0.29227741  0.81382378  1.0
  B  B9  1  -0.00000000  0.70772259  0.18617622  1.0
  B  B10  1  -0.00000000  0.79227741  0.68617622  1.0
  B  B11  1  0.00000000  0.20772259  0.31382378  1.0
  B  B12  1  -0.00000000  0.36501818  0.97050353  1.0
  B  B13  1  0.00000000  0.63498182  0.02949647  1.0
  B  B14  1  -0.00000000  0.86501818  0.52949647  1.0
  B  B15  1  0.00000000  0.13498182  0.47050353  1.0
  B  B16  1  0.00000000  0.38662507  0.54764201  1.0
  B  B17  1  -0.00000000  0.61337493  0.45235799  1.0
  B  B18  1  -0.00000000  0.88662507  0.95235799  1.0
  B  B19  1  -0.00000000  0.11337493  0.04764201  1.0
  Os  Os20  1  0.50000000  0.14281737  0.90568043  1.0
  Os  Os21  1  0.50000000  0.85718263  0.09431957  1.0
  Os  Os22  1  0.50000000  0.64281737  0.59431957  1.0
  Os  Os23  1  0.50000000  0.35718263  0.40568043  1.0

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