LuOs3

Traditional Materials TRA

MP-ID: mp-973866 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LuOs3

MP-ID

mp-973866

Elements

Sites

Density

18.9788

g/cm³

Volume

130.48

Å³

Cell a

5.7263

Cell b

5.7263

Cell c

4.5948

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
36.23	2.4796	24.0	(2,0,-2,0)
39.21	2.2974	25.9	(0,0,0,2)
41.38	2.1821	100.0	(2,0,-2,1)
54.45	1.6852	15.1	(2,0,-2,2)
65.16	1.4316	17.5	(4,-2,-2,0)
72.54	1.3031	19.4	(2,0,-2,3)
76.90	1.2398	2.7	(4,0,-4,0)
78.77	1.2150	20.7	(4,-2,-2,2)
80.19	1.1970	14.8	(4,0,-4,1)
84.31	1.1487	3.0	(0,0,0,4)
89.92	1.0911	2.6	(4,0,-4,2)
89.92	1.0911	1.3	(4,-4,0,2)

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Energy Properties

Formation Energy/atom

0.25983

eV/atom

Energy/atom

-9.29111

eV/atom

Energy above Hull

0.5515

eV/atom

Uncorrected Energy

-9.2911

eV/atom

Volume/atom

16.31

Å³

c/a Ratio

0.8024

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Binary Alloy

Matrix Element

Os · 0.750

Related Tasks

Related computation task IDs (5)

aaadbrdy aaadohbv aaadvtkg aaaeqdqz aaafbeiq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973866

Reference Citation

The crystal structure and related material properties of LuOs3 were obtained from the Materials Project database (MP-ID: mp-973866, 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_LuOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72632395
_cell_length_b   5.72632395
_cell_length_c   4.59479900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999946
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuOs3
_chemical_formula_sum   'Lu2 Os6'
_cell_volume   130.48151153
_cell_formula_units_Z   2
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  0.33333300  0.66666700  0.75000000  1.0
  Lu  Lu1  1  0.66666700  0.33333300  0.25000000  1.0
  Os  Os2  1  0.16271300  0.32542700  0.25000000  1.0
  Os  Os3  1  0.67457300  0.83728700  0.25000000  1.0
  Os  Os4  1  0.16271300  0.83728700  0.25000000  1.0
  Os  Os5  1  0.83728700  0.67457300  0.75000000  1.0
  Os  Os6  1  0.32542700  0.16271300  0.75000000  1.0
  Os  Os7  1  0.83728700  0.16271300  0.75000000  1.0

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