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LuFeCuO4

Alexandria ALEX

Alex-ID: agm005487322 · Space group: R3m (#160)

Basic Information

Formula
LuFeCuO4
Alex-ID
agm005487322
Elements
4
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
85.44
ų
Cell a
8.3450
Å
Cell b
8.3450
Å
Cell c
8.3450
Å
α angle
24.14
°
β angle
24.14
°
γ angle
24.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuFeCuO4
Lu
1.00 · 14.3%
Fe
1.00 · 14.3%
Cu
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-2.3062
eV/atom
Corrected total energy
-53.1200
eV
Raw total energy
-47.5779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6438
Total magnetisation
-3.7418
μB

Additional Information

Prototype ID

ABCD4_114_spg160

Decomposition

Fe2O3 Lu2O3 CuO

Computed at

2023-03-18 01:56:29.799642

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: agm005487322).

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 agm005487322
data_agm005487322
_cell_length_a     8.34498
_cell_length_b     8.34498
_cell_length_c     8.34498
_cell_angle_alpha  24.14302
_cell_angle_beta   24.14302
_cell_angle_gamma  24.14302
_cell_volume       85.43998
_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 0.00431 0.00431 0.00431 1.00000
  Fe1 Fe 0.21313 0.21313 0.21313 1.00000
  Cu1 Cu 0.78744 0.78744 0.78744 1.00000
  O1 O 0.70779 0.70779 0.70779 1.00000
  O2 O 0.29298 0.29298 0.29298 1.00000
  O3 O 0.87358 0.87358 0.87358 1.00000
  O4 O 0.13018 0.13018 0.13018 1.00000
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