LaO3
传统材料 TRAMP-ID: mp-936202 · Space group: P-1 (#2)
Basic Information
Formula
LaO3
MP-ID
mp-936202
Elements
2
Sites
8
Density
4.3014
g/cm³
Volume
144.31
ų
Cell a
4.6613
Å
Cell b
4.8800
Å
Cell c
7.5972
Å
α Angle
107.76
°
β Angle
91.51
°
γ Angle
116.69
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.47 | 7.1008 | 4.9 | (0,0,1) |
| 20.93 | 4.2446 | 100.0 | (0,1,-1) |
| 21.74 | 4.0871 | 20.5 | (1,0,0) |
| 22.20 | 4.0036 | 29.7 | (1,-1,0) |
| 22.93 | 3.8787 | 38.1 | (1,0,-1) |
| 23.70 | 3.7545 | 30.9 | (1,-1,1) |
| 25.08 | 3.5504 | 43.9 | (0,0,2) |
| 27.18 | 3.2805 | 24.1 | (1,0,1) |
| 27.27 | 3.2703 | 9.5 | (1,-1,-1) |
| 28.86 | 3.0932 | 46.0 | (0,1,1) |
| 30.00 | 2.9782 | 25.5 | (1,0,-2) |
| 30.87 | 2.8969 | 10.2 | (1,-1,2) |
| 35.90 | 2.5016 | 7.8 | (1,1,-1) |
| 36.42 | 2.4672 | 7.5 | (1,-1,-2) |
| 36.52 | 2.4607 | 16.3 | (0,1,-3) |
| 36.57 | 2.4570 | 7.8 | (1,0,2) |
| 36.99 | 2.4303 | 14.7 | (1,-2,1) |
| 37.93 | 2.3723 | 9.7 | (1,1,0) |
| 38.02 | 2.3669 | 4.5 | (0,0,3) |
| 38.35 | 2.3469 | 3.0 | (1,1,-2) |
| 38.66 | 2.3292 | 14.4 | (2,-1,0) |
| 38.76 | 2.3233 | 8.0 | (1,-2,0) |
| 39.11 | 2.3031 | 1.2 | (0,1,2) |
| 39.60 | 2.2761 | 7.9 | (1,-2,2) |
Energy Properties
Formation Energy/atom
-1.42210
eV/atom
Energy/atom
-6.36707
eV/atom
Energy above Hull
1.0004
eV/atom
Uncorrected Energy
-5.8518
eV/atom
Volume/atom
18.04
ų
c/a Ratio
1.6298
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
O · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-936202
Reference Citation
The crystal structure and related material properties of LaO3 were obtained from the Materials Project database (MP-ID: mp-936202, 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_LaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66129300
_cell_length_b 4.88003251
_cell_length_c 7.59715774
_cell_angle_alpha 107.75589212
_cell_angle_beta 91.50697545
_cell_angle_gamma 116.69352999
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaO3
_chemical_formula_sum 'La2 O6'
_cell_volume 144.30830531
_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
La La0 1 0.11749300 0.75525500 0.26292900 1.0
La La1 1 0.88250700 0.24474500 0.73707100 1.0
O O2 1 0.30797300 0.68305000 0.04175200 1.0
O O3 1 0.68286400 0.58373300 0.60819900 1.0
O O4 1 0.55924500 0.80765800 0.34489800 1.0
O O5 1 0.31713600 0.41626700 0.39180100 1.0
O O6 1 0.69202700 0.31695000 0.95824800 1.0
O O7 1 0.44075500 0.19234200 0.65510200 1.0
