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CaSeN

Alexandria ALEX

Alex-ID: agm005609046 · Space group: P2_1/c (#14)

Basic Information

Formula
CaSeN
Alex-ID
agm005609046
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
317.49
ų
Cell a
4.1375
Å
Cell b
8.2983
Å
Cell c
9.4820
Å
α angle
102.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSeN
Ca
4.00 · 33.3%
Se
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.3810
eV/atom
Corrected total energy
-70.3525
eV
Raw total energy
-70.3525
eV

Electronic Structure

Indirect band gap
1.7480
eV
Direct band gap
1.7683
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9473_spg14

Decomposition

CaSeN

Computed at

2023-06-18 03:36:54.108065

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: agm005609046).

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 agm005609046
data_agm005609046
_cell_length_a     4.13753
_cell_length_b     8.29831
_cell_length_c     9.48202
_cell_angle_alpha  102.78635
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       317.48749
_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
  Ca1 Ca 0.75171 0.41356 0.65175 1.00000
  Ca2 Ca 0.25171 0.08644 0.34825 1.00000
  Ca3 Ca 0.24829 0.58644 0.34825 1.00000
  Ca4 Ca 0.74829 0.91356 0.65175 1.00000
  Se1 Se 0.75036 0.33225 0.33159 1.00000
  Se2 Se 0.25036 0.16775 0.66841 1.00000
  Se3 Se 0.24964 0.66775 0.66841 1.00000
  Se4 Se 0.74964 0.83225 0.33159 1.00000
  N1 N 0.43949 0.01321 0.05391 1.00000
  N2 N 0.93949 0.48679 0.94609 1.00000
  N3 N 0.56051 0.98679 0.94609 1.00000
  N4 N 0.06051 0.51321 0.05391 1.00000
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