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SrLuO3

Alexandria ALEX

Alex-ID: agm005506864 · Space group: Imma (#74)

Basic Information

Formula
SrLuO3
Alex-ID
agm005506864
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
152.95
ų
Cell a
6.0039
Å
Cell b
6.0039
Å
Cell c
6.0039
Å
α angle
120.07
°
β angle
120.01
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLuO3
Sr
2.00 · 20.0%
Lu
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1468
eV/atom
Formation energy
-3.2377
eV/atom
Corrected total energy
-74.5469
eV
Raw total energy
-70.3331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
9.8323
Total magnetisation
2.0408
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

Sr3O5 SrLu2O4 Lu2O3

Computed at

2023-03-20 12:02:43.296570

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005506864).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005506864
data_agm005506864
_cell_length_a     6.00389
_cell_length_b     6.00389
_cell_length_c     6.00389
_cell_angle_alpha  120.06703
_cell_angle_beta   120.00615
_cell_angle_gamma  89.93665
_cell_volume       152.94751
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.75000 0.22932 0.47932 1.00000
  Sr2 Sr 0.25000 0.77068 0.52068 1.00000
  Lu1 Lu 0.50000 0.50000 0.00000 1.00000
  Lu2 Lu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.69071 0.19071 0.00000 1.00000
  O2 O 0.80929 0.80929 0.50000 1.00000
  O3 O 0.30929 0.80929 0.00000 1.00000
  O4 O 0.19071 0.19071 0.50000 1.00000
  O5 O 0.75000 0.64785 0.89785 1.00000
  O6 O 0.25000 0.35215 0.10215 1.00000
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