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CeNdSeO2

Alexandria ALEX

Alex-ID: agm021234950 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CeNdSeO2
Alex-ID
agm021234950
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
208.72
ų
Cell a
6.7056
Å
Cell b
4.1031
Å
Cell c
7.9339
Å
α angle
90.00
°
β angle
107.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNdSeO2
Ce
2.00 · 20.0%
Nd
2.00 · 20.0%
Se
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-3.2378
eV/atom
Corrected total energy
-80.6043
eV
Raw total energy
-77.7951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
12.3706
Total magnetisation
2.0050
μB

Additional Information

Prototype ID

ABCD2_1_spg11

Decomposition

Ce2SeO2 Nd2SeO2

Computed at

2024-12-31 21:04:02

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: agm021234950).

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 agm021234950
data_agm021234950
_cell_length_a     6.70559
_cell_length_b     4.10311
_cell_length_c     7.93387
_cell_angle_alpha  90.00000
_cell_angle_beta   107.02905
_cell_angle_gamma  90.00000
_cell_volume       208.71993
_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
  Ce1 Ce 0.80951 0.25000 0.57235 1.00000
  Ce2 Ce 0.19049 0.75000 0.42765 1.00000
  Nd1 Nd 0.81590 0.25000 0.08434 1.00000
  Nd2 Nd 0.18410 0.75000 0.91566 1.00000
  Se1 Se 0.44805 0.25000 0.74303 1.00000
  Se2 Se 0.55195 0.75000 0.25697 1.00000
  O1 O 0.99992 0.75000 0.12567 1.00000
  O2 O 0.00008 0.25000 0.87433 1.00000
  O3 O 0.97896 0.75000 0.61828 1.00000
  O4 O 0.02104 0.25000 0.38172 1.00000
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