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GdCuSeO

Alexandria ALEX

Alex-ID: agm005491207 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
GdCuSeO
Alex-ID
agm005491207
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
135.78
ų
Cell a
3.9330
Å
Cell b
3.9330
Å
Cell c
8.7775
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdCuSeO
Gd
2.00 · 25.0%
Cu
2.00 · 25.0%
Se
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-2.1108
eV/atom
Corrected total energy
-70.2660
eV
Raw total energy
-68.8614
eV

Electronic Structure

Indirect band gap
1.0417
eV
Direct band gap
1.0669
eV
DOS at Fermi level
-0.0058
Total magnetisation
14.0009
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

Cu3Se2 Gd2SeO2 Cu

Computed at

2023-03-19 02:55:47.960378

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: agm005491207).

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 agm005491207
data_agm005491207
_cell_length_a     3.93303
_cell_length_b     3.93303
_cell_length_c     8.77749
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.77629
_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
  Gd1 Gd 0.00000 0.50000 0.86750 1.00000
  Gd2 Gd 0.50000 0.00000 0.13250 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.32045 1.00000
  Se2 Se 0.50000 0.00000 0.67955 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
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