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NdCuSeO

Alexandria ALEX

Alex-ID: agm020028285 · Space group: R-3m (#166)

Basic Information

Formula
NdCuSeO
Alex-ID
agm020028285
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
146.36
ų
Cell a
10.7133
Å
Cell b
10.7133
Å
Cell c
10.7133
Å
α angle
21.63
°
β angle
21.63
°
γ angle
21.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCuSeO
Nd
2.00 · 25.0%
Cu
2.00 · 25.0%
Se
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-2.0448
eV/atom
Corrected total energy
-51.1210
eV
Raw total energy
-49.7164
eV

Electronic Structure

Indirect band gap
1.1814
eV
Direct band gap
1.2485
eV
DOS at Fermi level
-0.0017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_61_spg166

Decomposition

NdCuSeO

Computed at

2024-11-02 18:18:32.072582

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: agm020028285).

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 agm020028285
data_agm020028285
_cell_length_a     10.71328
_cell_length_b     10.71328
_cell_length_c     10.71328
_cell_angle_alpha  21.62629
_cell_angle_beta   21.62629
_cell_angle_gamma  21.62629
_cell_volume       146.35833
_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
  Nd1 Nd 0.11916 0.11916 0.11916 1.00000
  Nd2 Nd 0.88084 0.88084 0.88084 1.00000
  Cu1 Cu 0.69258 0.69258 0.69258 1.00000
  Cu2 Cu 0.30742 0.30742 0.30742 1.00000
  Se1 Se 0.61277 0.61277 0.61277 1.00000
  Se2 Se 0.38723 0.38723 0.38723 1.00000
  O1 O 0.80534 0.80534 0.80534 1.00000
  O2 O 0.19466 0.19466 0.19466 1.00000
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