LuO3

Traditional Materials TRA

MP-ID: mp-973457 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LuO3

MP-ID

mp-973457

Elements

Sites

Density

9.0160

g/cm³

Volume

82.13

Å³

Cell a

4.5477

Cell b

4.5477

Cell c

4.5855

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 24)

2θ	d (Å)	I	hkl
22.58	3.9384	57.5	(1,0,-1,0)
29.91	2.9877	50.0	(1,-1,0,1)
29.91	2.9877	100.0	(1,0,-1,1)
39.30	2.2927	33.8	(0,0,0,2)
39.64	2.2739	50.3	(2,-1,-1,0)
45.79	1.9815	18.4	(1,0,-1,2)
46.09	1.9692	15.6	(2,0,-2,0)
50.44	1.8094	23.6	(2,-2,0,1)
50.44	1.8094	47.2	(2,0,-2,1)
57.04	1.6145	36.2	(2,-1,-1,2)
62.14	1.4939	4.0	(2,-2,0,2)
62.14	1.4939	8.1	(2,0,-2,2)
62.38	1.4886	4.0	(3,-1,-2,0)
62.38	1.4886	2.0	(2,1,-3,0)
65.51	1.4249	17.6	(1,0,-1,3)
65.98	1.4159	24.8	(3,-1,-2,1)
65.98	1.4159	12.4	(2,1,-3,1)
71.92	1.3128	3.1	(3,-3,0,0)
71.92	1.3128	6.1	(3,0,-3,0)
76.26	1.2485	2.3	(3,-2,-1,2)
76.26	1.2485	4.6	(3,-1,-2,2)
79.36	1.2075	17.4	(2,0,-2,3)
84.52	1.1464	3.3	(0,0,0,4)
85.17	1.1393	4.1	(3,-3,0,2)

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Energy Properties

Formation Energy/atom

-2.01176

eV/atom

Energy/atom

-6.85315

eV/atom

Energy above Hull

0.5656

eV/atom

Uncorrected Energy

-6.3379

eV/atom

Volume/atom

10.27

Å³

c/a Ratio

1.0083

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0520

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 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

O · 0.750

Related Tasks

Related computation task IDs (5)

aaadonbz aaadvuin aaadyloq aaaesoaq aaafbnqn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973457

Reference Citation

The crystal structure and related material properties of LuO3 were obtained from the Materials Project database (MP-ID: mp-973457, 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_LuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54771859
_cell_length_b   4.54771859
_cell_length_c   4.58548200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000860
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuO3
_chemical_formula_sum   'Lu2 O6'
_cell_volume   82.13017595
_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
  O  O2  1  0.17762900  0.35525700  0.25000000  1.0
  O  O3  1  0.64474300  0.82237100  0.25000000  1.0
  O  O4  1  0.17762900  0.82237100  0.25000000  1.0
  O  O5  1  0.82237100  0.64474300  0.75000000  1.0
  O  O6  1  0.35525700  0.17762900  0.75000000  1.0
  O  O7  1  0.82237100  0.17762900  0.75000000  1.0

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