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LuSeO3F

Alexandria ALEX

Alex-ID: agm003211548 · Space group: P2_1/m (#11)

Basic Information

Formula
LuSeO3F
Alex-ID
agm003211548
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
193.88
ų
Cell a
6.9316
Å
Cell b
4.2979
Å
Cell c
6.5386
Å
α angle
84.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuSeO3F
Lu
2.00 · 16.7%
Se
2.00 · 16.7%
O
6.00 · 50.0%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8671
eV/atom
Corrected total energy
-83.0183
eV
Raw total energy
-78.8046
eV

Electronic Structure

Indirect band gap
3.8215
eV
Direct band gap
3.9555
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_121_spg11

Decomposition

LuSeO3F

Computed at

2021-12-04 10:24:46.644504

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: agm003211548).

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 agm003211548
data_agm003211548
_cell_length_a     6.93159
_cell_length_b     4.29789
_cell_length_c     6.53859
_cell_angle_alpha  84.45052
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.87946
_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
  Lu1 Lu 0.25000 0.53632 0.37162 1.00000
  Lu2 Lu 0.75000 0.46368 0.62838 1.00000
  Se1 Se 0.75000 0.67873 0.14565 1.00000
  Se2 Se 0.25000 0.32127 0.85435 1.00000
  O1 O 0.25000 0.58897 0.02845 1.00000
  O2 O 0.75000 0.41103 0.97155 1.00000
  O3 O 0.57153 0.54666 0.32249 1.00000
  O4 O 0.07153 0.45334 0.67751 1.00000
  O5 O 0.42847 0.45334 0.67751 1.00000
  O6 O 0.92847 0.54666 0.32249 1.00000
  F1 F 0.25000 0.03581 0.36334 1.00000
  F2 F 0.75000 0.96419 0.63666 1.00000
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