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La2O3

Elasticity Data ELA

MP-ID: mp-1968 · Space group: P-3m1 (#164)

Basic Information

Formula
La2O3
MP-ID
mp-1968
Elements
2
Sites
5
Density
6.6152
g/cm³
Volume
81.78
ų
Cell a
3.9308
Å
Cell b
3.9308
Å
Cell c
6.1120
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
26.18 3.4042 29.0 (1,0,-1,0)
26.18 3.4042 14.5 (0,1,-1,0)
29.22 3.0560 41.0 (0,0,0,2)
30.05 2.9740 100.0 (1,0,-1,1)
30.05 2.9740 50.0 (0,1,-1,1)
39.63 2.2741 26.8 (1,0,-1,2)
39.63 2.2741 13.4 (0,1,-1,2)
46.19 1.9654 16.9 (2,-1,-1,0)
46.19 1.9654 33.7 (1,1,-2,0)
52.33 1.7482 27.7 (1,0,-1,3)
52.33 1.7482 13.9 (0,1,-1,3)
53.86 1.7021 3.9 (2,0,-2,0)
53.86 1.7021 2.0 (0,2,-2,0)
55.60 1.6530 13.6 (2,-1,-1,2)
55.60 1.6530 27.1 (1,1,-2,2)
56.09 1.6397 17.8 (2,0,-2,1)
56.09 1.6397 8.9 (0,2,-2,1)
60.60 1.5280 5.1 (0,0,0,4)
62.46 1.4870 6.6 (2,0,-2,2)
62.46 1.4870 3.3 (0,2,-2,2)
67.15 1.3940 3.0 (1,0,-1,4)
67.15 1.3940 1.5 (0,1,-1,4)
72.34 1.3062 10.3 (2,0,-2,3)
72.34 1.3062 5.2 (0,2,-2,3)
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Energy Properties

Formation Energy/atom
-3.87593
eV/atom
Energy/atom
-8.81911
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.2144
eV/atom
Volume/atom
16.36
ų
c/a Ratio
1.5549

Electronic Properties

Metallic
Non-metal
Band Gap
3.828
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
116.022
GPa
GVRH
39.070
GPa
Young's Modulus E
105.381
GPa
Poisson Ratio ν
0.349
Pugh Ratio K/G
2.970
Vickers Hardness Est.
1.778
GPa
Ductility
Brittle
Anisotropy
3.023
Lame λ
89.975
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.0230
Homogeneous Poisson ν
0.3490
Debye Temperature
337.8
K
Sound Velocity
2,731.8
m/s
Homogeneity
0.3490

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1968
Reference Citation

The crystal structure and related material properties of La2O3 were obtained from the Materials Project database (MP-ID: mp-1968, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_La2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93077848
_cell_length_b   3.93077728
_cell_length_c   6.11195352
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001013
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2O3
_chemical_formula_sum   'La2 O3'
_cell_volume   81.78386609
_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  0.66666700  0.33333300  0.75376432  1.0
  La  La1  1  0.33333300  0.66666700  0.24623568  1.0
  O  O2  1  0.66666700  0.33333300  0.35410935  1.0
  O  O3  1  0.33333300  0.66666700  0.64589065  1.0
  O  O4  1  -0.00000000  -0.00000000  -0.00000000  1.0
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