La2O3

Traditional Materials TRA

MP-ID: mp-1180635 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

La2O3

MP-ID

mp-1180635

Elements

Sites

Density

4.6798

g/cm³

Volume

115.61

Å³

Cell a

6.3702

Cell b

6.3704

Cell c

3.2899

α Angle

90.00

β Angle

90.00

γ Angle

120.01

Space Group

P6/mmm

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
16.06	5.5171	100.0	(1,-1,0,0)
16.07	5.5163	100.0	(0,1,-1,0)
16.07	5.5162	100.0	(1,0,-1,0)
27.10	3.2899	57.5	(0,0,0,1)
28.01	3.1852	71.3	(1,-2,1,0)
28.01	3.1851	71.3	(2,-1,-1,0)
28.02	3.1846	71.3	(1,1,-2,0)
31.66	2.8257	10.8	(1,-1,0,1)
31.67	2.8256	11.9	(1,-1,0,-1)
31.67	2.8256	11.9	(0,1,-1,-1)
31.67	2.8256	11.9	(1,0,-1,1)
31.67	2.8255	10.8	(0,1,-1,1)
31.67	2.8255	10.8	(1,0,-1,-1)
32.46	2.7586	5.4	(2,-2,0,0)
32.46	2.7582	5.4	(0,2,-2,0)
32.46	2.7581	5.4	(2,0,-2,0)
39.37	2.2884	36.7	(1,-2,1,1)
39.37	2.2884	36.7	(2,-1,-1,1)
39.37	2.2884	36.7	(1,-2,1,-1)
39.38	2.2883	36.7	(2,-1,-1,-1)
39.38	2.2882	36.7	(1,1,-2,1)
39.38	2.2882	36.7	(1,1,-2,-1)
42.78	2.1138	12.0	(2,-2,0,1)
42.78	2.1138	11.3	(2,-2,0,-1)

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Energy Properties

Formation Energy/atom

-3.64027

eV/atom

Energy/atom

-8.58345

eV/atom

Energy above Hull

0.2357

eV/atom

Uncorrected Energy

-8.1713

eV/atom

Volume/atom

23.12

Å³

c/a Ratio

0.5165

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

O · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.510

Family

Binary Alloy

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (2)

aaaclnoo aaadyoil

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1180635

Reference Citation

The crystal structure and related material properties of La2O3 were obtained from the Materials Project database (MP-ID: mp-1180635, 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_La2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37018331
_cell_length_b   6.37036212
_cell_length_c   3.28989421
_cell_angle_alpha   90.00124685
_cell_angle_beta   89.99847488
_cell_angle_gamma   120.01047558
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2O3
_chemical_formula_sum   'La2 O3'
_cell_volume   115.60663531
_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
  La  La0  1  0.33331600  0.66667400  0.50190400  1.0
  La  La1  1  0.66666300  0.33330400  0.49811000  1.0
  O  O2  1  0.49541000  0.49540700  0.99999400  1.0
  O  O3  1  0.00000800  0.50460700  0.00001800  1.0
  O  O4  1  0.50460300  0.00000600  0.99997500  1.0

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