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CeZrSeN2

Alexandria ALEX

Alex-ID: agm005010428 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CeZrSeN2
Alex-ID
agm005010428
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
187.88
ų
Cell a
4.0307
Å
Cell b
6.5678
Å
Cell c
7.5775
Å
α angle
110.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZrSeN2
Ce
2.00 · 20.0%
Zr
2.00 · 20.0%
Se
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-1.7273
eV/atom
Corrected total energy
-85.0278
eV
Raw total energy
-85.0278
eV

Electronic Structure

Indirect band gap
0.8828
eV
Direct band gap
0.9520
eV
DOS at Fermi level
-0.0562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1656_spg11

Decomposition

Ce2SeN2 Zr2SeN2

Computed at

2022-07-04 17:53:56.742520

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: agm005010428).

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 agm005010428
data_agm005010428
_cell_length_a     4.03069
_cell_length_b     6.56778
_cell_length_c     7.57746
_cell_angle_alpha  110.51032
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.87989
_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 0.25000 0.68317 0.93128 1.00000
  Ce2 Ce 0.75000 0.31683 0.06872 1.00000
  Zr1 Zr 0.25000 0.65272 0.42346 1.00000
  Zr2 Zr 0.75000 0.34728 0.57654 1.00000
  Se1 Se 0.25000 0.03618 0.74065 1.00000
  Se2 Se 0.75000 0.96382 0.25935 1.00000
  N1 N 0.75000 0.51790 0.38654 1.00000
  N2 N 0.25000 0.48210 0.61346 1.00000
  N3 N 0.75000 0.51822 0.87609 1.00000
  N4 N 0.25000 0.48178 0.12391 1.00000
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