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LuGaO3

Elasticity Data ELA

MP-ID: mp-755342 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LuGaO3
MP-ID
mp-755342
Elements
3
Sites
10
Density
8.0194
g/cm³
Volume
121.21
ų
Cell a
3.4579
Å
Cell b
3.4579
Å
Cell c
11.7053
Å
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
Hexagonal P
Stability
No
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
15.14 5.8527 31.7 (0,0,0,2)
29.84 2.9946 37.0 (1,0,-1,0)
30.55 2.9263 37.7 (0,0,0,4)
30.82 2.9012 15.4 (1,0,-1,1)
30.82 2.9012 7.7 (1,-1,0,1)
33.62 2.6659 100.0 (1,0,-1,2)
37.87 2.3756 2.7 (1,0,-1,3)
43.23 2.0930 37.8 (1,0,-1,4)
49.42 1.8444 5.4 (1,0,-1,5)
52.96 1.7290 11.2 (1,1,-2,0)
52.96 1.7290 22.4 (2,-1,-1,0)
55.41 1.6581 2.4 (1,1,-2,2)
55.41 1.6581 4.8 (2,-1,-1,2)
56.28 1.6346 29.7 (1,0,-1,6)
61.98 1.4973 3.2 (2,0,-2,0)
61.98 1.4973 1.6 (2,-2,0,0)
62.38 1.4886 29.5 (2,-1,-1,4)
62.54 1.4852 1.8 (2,0,-2,1)
63.59 1.4632 4.8 (0,0,0,8)
63.74 1.4600 1.7 (1,0,-1,7)
64.21 1.4506 11.0 (2,0,-2,2)
64.21 1.4506 5.5 (2,-2,0,2)
70.67 1.3330 5.6 (2,0,-2,4)
70.67 1.3330 2.8 (2,-2,0,4)
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Energy Properties

Formation Energy/atom
-3.19873
eV/atom
Energy/atom
-7.67746
eV/atom
Energy above Hull
0.0212
eV/atom
Uncorrected Energy
-7.2653
eV/atom
Volume/atom
12.12
ų
c/a Ratio
3.3851

Electronic Properties

Metallic
Non-metal
Band Gap
2.524
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0023
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

KVRH
172.400
GPa
GVRH
80.173
GPa
Young's Modulus E
208.239
GPa
Poisson Ratio ν
0.299
Pugh Ratio K/G
2.150
Vickers Hardness Est.
7.613
GPa
Ductility
Brittle
Anisotropy
0.417
Lame λ
118.951
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
0.4170
Homogeneous Poisson ν
0.2990
Debye Temperature
738.1
K
Sound Velocity
3,531.1
m/s
Homogeneity
0.2990

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755342
Reference Citation

The crystal structure and related material properties of LuGaO3 were obtained from the Materials Project database (MP-ID: mp-755342, database version v2026.09.28).

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_LuGaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45791145
_cell_length_b   3.45791145
_cell_length_c   11.70532300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998946
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuGaO3
_chemical_formula_sum   'Lu2 Ga2 O6'
_cell_volume   121.21093888
_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  0.00000000  0.00000000  0.00000000  1.0
  Lu  Lu1  1  0.00000000  0.00000000  0.50000000  1.0
  Ga  Ga2  1  0.33333300  0.66666700  0.25000000  1.0
  Ga  Ga3  1  0.66666700  0.33333300  0.75000000  1.0
  O  O4  1  0.33333300  0.66666700  0.08559700  1.0
  O  O5  1  0.00000000  0.00000000  0.25000000  1.0
  O  O6  1  0.33333300  0.66666700  0.41440300  1.0
  O  O7  1  0.00000000  0.00000000  0.75000000  1.0
  O  O8  1  0.66666700  0.33333300  0.91440300  1.0
  O  O9  1  0.66666700  0.33333300  0.58559700  1.0
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