SbP3C(NCl5)3

Alexandria ALEX

Alex-ID: agm005262332 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SbP3C(NCl5)3

Alex-ID

agm005262332

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,433.05

Å³

Cell a

9.6403

Cell b

11.2742

Cell c

13.4925

α angle

86.34

β angle

90.38

γ angle

78.35

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SbP3C(NCl5)3

2.00 · 4.3%

6.00 · 13.0%

2.00 · 4.3%

6.00 · 13.0%

30.00 · 65.2%

Energy & Stability

Energy above hull

0.0019

eV/atom

Formation energy

-0.9915

eV/atom

Corrected total energy

-190.0923

Raw total energy

-190.0923

Electronic Structure

Indirect band gap

2.1694

Direct band gap

2.1698

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC3D3E15_0_spg2

Decomposition

SbP2Cl13 PNCl2 N2Cl SbCl3 C

Computed at

2022-12-15 10:11:54.195936

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: agm005262332).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005262332
data_agm005262332
_cell_length_a     9.64032
_cell_length_b     11.27417
_cell_length_c     13.49253
_cell_angle_alpha  86.34044
_cell_angle_beta   90.37909
_cell_angle_gamma  78.35262
_cell_volume       1433.04644
_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
  Sb1 Sb 0.31744 0.25166 0.30145 1.00000
  Sb2 Sb 0.68256 0.74834 0.69855 1.00000
  P1 P 0.85964 0.22176 0.65092 1.00000
  P2 P 0.57714 0.71373 0.22152 1.00000
  P3 P 0.20686 0.78631 0.00944 1.00000
  P4 P 0.42286 0.28627 0.77848 1.00000
  P5 P 0.14036 0.77824 0.34908 1.00000
  P6 P 0.79314 0.21369 0.99056 1.00000
  C1 C 0.30278 0.76096 0.19131 1.00000
  C2 C 0.69722 0.23904 0.80869 1.00000
  N1 N 0.19156 0.78137 0.12623 1.00000
  N2 N 0.71767 0.24072 0.71020 1.00000
  N3 N 0.43608 0.74253 0.15639 1.00000
  N4 N 0.28233 0.75928 0.28980 1.00000
  N5 N 0.80844 0.21863 0.87377 1.00000
  N6 N 0.56392 0.25747 0.84361 1.00000
  Cl1 Cl 0.93835 0.69695 0.69747 1.00000
  Cl2 Cl 0.98664 0.18316 0.05003 1.00000
  Cl3 Cl 0.31676 0.08867 0.42562 1.00000
  Cl4 Cl 0.33194 0.38884 0.42859 1.00000
  Cl5 Cl 0.31673 0.41238 0.17391 1.00000
  Cl6 Cl 0.97137 0.35151 0.66090 1.00000
  Cl7 Cl 0.31029 0.63522 0.95212 1.00000
  Cl8 Cl 0.26623 0.29359 0.87460 1.00000
  Cl9 Cl 0.61493 0.55331 0.29859 1.00000
  Cl10 Cl 0.29684 0.91864 0.95017 1.00000
  Cl11 Cl 0.80634 0.22323 0.50922 1.00000
  Cl12 Cl 0.00324 0.93511 0.31797 1.00000
  Cl13 Cl 0.30720 0.11266 0.17217 1.00000
  Cl14 Cl 0.02863 0.64849 0.33910 1.00000
  Cl15 Cl 0.70316 0.08136 0.04983 1.00000
  Cl16 Cl 0.42615 0.80038 0.70173 1.00000
  Cl17 Cl 0.06165 0.30305 0.30253 1.00000
  Cl18 Cl 0.19366 0.77677 0.49078 1.00000
  Cl19 Cl 0.60401 0.83497 0.31673 1.00000
  Cl20 Cl 0.39599 0.16503 0.68327 1.00000
  Cl21 Cl 0.68971 0.36478 0.04788 1.00000
  Cl22 Cl 0.68327 0.58762 0.82609 1.00000
  Cl23 Cl 0.01336 0.81684 0.94997 1.00000
  Cl24 Cl 0.66806 0.61116 0.57141 1.00000
  Cl25 Cl 0.99676 0.06489 0.68203 1.00000
  Cl26 Cl 0.57385 0.19962 0.29827 1.00000
  Cl27 Cl 0.69280 0.88734 0.82783 1.00000
  Cl28 Cl 0.73377 0.70641 0.12540 1.00000
  Cl29 Cl 0.38507 0.44669 0.70141 1.00000
  Cl30 Cl 0.68324 0.91133 0.57438 1.00000

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