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Ca4SeN4

Alexandria ALEX

Alex-ID: agm005257253 · Space group: P-1 (#2)

Basic Information

Formula
Ca4SeN4
Alex-ID
agm005257253
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
317.68
ų
Cell a
6.3161
Å
Cell b
6.3584
Å
Cell c
8.9164
Å
α angle
69.69
°
β angle
82.73
°
γ angle
71.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4SeN4
Ca
8.00 · 44.4%
Se
2.00 · 11.1%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.3720
eV/atom
Formation energy
-0.7232
eV/atom
Corrected total energy
-99.6349
eV
Raw total energy
-99.6349
eV

Electronic Structure

Indirect band gap
1.6644
eV
Direct band gap
1.7075
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0963
μB

Additional Information

Prototype ID

AB4C4_103_spg2

Decomposition

Ca3N2 CaSe CaN2

Computed at

2023-05-07 15:18:18.805099

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: agm005257253).

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 agm005257253
data_agm005257253
_cell_length_a     6.31606
_cell_length_b     6.35836
_cell_length_c     8.91645
_cell_angle_alpha  69.68620
_cell_angle_beta   82.73329
_cell_angle_gamma  71.10871
_cell_volume       317.68297
_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 0.40160 0.17641 0.83659 1.00000
  Ca2 Ca 0.59840 0.82359 0.16341 1.00000
  Ca3 Ca 0.79298 0.29489 0.99999 1.00000
  Ca4 Ca 0.20702 0.70511 0.00001 1.00000
  Ca5 Ca 0.50883 0.29010 0.42220 1.00000
  Ca6 Ca 0.49117 0.70990 0.57780 1.00000
  Ca7 Ca 0.01472 0.76342 0.42482 1.00000
  Ca8 Ca 0.98528 0.23658 0.57518 1.00000
  Se1 Se 0.19318 0.20124 0.20408 1.00000
  Se2 Se 0.80682 0.79876 0.79592 1.00000
  N1 N 0.24465 0.04889 0.41035 1.00000
  N2 N 0.75535 0.95111 0.58965 1.00000
  N3 N 0.17328 0.98334 0.11864 1.00000
  N4 N 0.82672 0.01666 0.88136 1.00000
  N5 N 0.45217 0.27140 0.11822 1.00000
  N6 N 0.54783 0.72860 0.88178 1.00000
  N7 N 0.25908 0.43848 0.60246 1.00000
  N8 N 0.74092 0.56152 0.39754 1.00000
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