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Co4P6SN12

Alexandria ALEX

Alex-ID: agm005240803 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Co4P6SN12
Alex-ID
agm005240803
Elements
4
Sites
23
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
246.80
ų
Cell a
6.8986
Å
Cell b
6.8986
Å
Cell c
6.8986
Å
α angle
114.84
°
β angle
114.84
°
γ angle
99.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4P6SN12
Co
4.00 · 17.4%
P
6.00 · 26.1%
S
1.00 · 4.3%
N
12.00 · 52.2%

Energy & Stability

Energy above hull
0.8845
eV/atom
Formation energy
0.4201
eV/atom
Corrected total energy
-150.8483
eV
Raw total energy
-150.1849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
13.5006
Total magnetisation
5.9615
μB

Additional Information

Prototype ID

AB4C6D12_11_spg121

Decomposition

Co9S8 Co2P CoN P3N5

Computed at

2023-05-09 10:23:53.802024

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: agm005240803).

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 agm005240803
data_agm005240803
_cell_length_a     6.89861
_cell_length_b     6.89861
_cell_length_c     6.89861
_cell_angle_alpha  114.83960
_cell_angle_beta   114.83960
_cell_angle_gamma  99.19768
_cell_volume       246.80262
_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
  Co1 Co 0.95573 0.95573 0.21433 1.00000
  Co2 Co 0.74141 0.74141 0.78567 1.00000
  Co3 Co 0.04427 0.25859 0.00000 1.00000
  Co4 Co 0.25859 0.04427 0.00000 1.00000
  P1 P 0.15529 0.15529 0.66449 1.00000
  P2 P 0.49080 0.49080 0.33551 1.00000
  P3 P 0.84471 0.50920 0.00000 1.00000
  P4 P 0.50920 0.84471 0.00000 1.00000
  P5 P 0.50000 0.00000 0.50000 1.00000
  P6 P 0.00000 0.50000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  N1 N 0.89580 0.89580 0.41599 1.00000
  N2 N 0.27067 0.03607 0.49429 1.00000
  N3 N 0.03607 0.27067 0.49429 1.00000
  N4 N 0.47982 0.47982 0.58401 1.00000
  N5 N 0.54178 0.77638 0.50571 1.00000
  N6 N 0.77638 0.54178 0.50571 1.00000
  N7 N 0.10420 0.52018 0.00000 1.00000
  N8 N 0.72933 0.22362 0.76540 1.00000
  N9 N 0.96393 0.45822 0.23460 1.00000
  N10 N 0.52018 0.10420 0.00000 1.00000
  N11 N 0.45822 0.96393 0.23460 1.00000
  N12 N 0.22362 0.72933 0.76540 1.00000
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