Navigation

HEAS Data Platform · Materials Science Database

Ca5SiP8

Alexandria ALEX

Alex-ID: agm006116862 · Space group: I-4 (#82)

Basic Information

Formula
Ca5SiP8
Alex-ID
agm006116862
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
326.06
ų
Cell a
7.5100
Å
Cell b
7.5100
Å
Cell c
7.5100
Å
α angle
109.50
°
β angle
109.50
°
γ angle
109.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5SiP8
Ca
5.00 · 35.7%
Si
1.00 · 7.1%
P
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2270
eV/atom
Formation energy
-0.6502
eV/atom
Corrected total energy
-67.8148
eV
Raw total energy
-67.8148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1345
eV
DOS at Fermi level
5.3001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_111_spg82

Decomposition

Ca5P8 CaP3 Ca3(SiP2)2

Computed at

2023-08-13 18:34:06.545215

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: agm006116862).

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 agm006116862
data_agm006116862
_cell_length_a     7.50999
_cell_length_b     7.50999
_cell_length_c     7.50999
_cell_angle_alpha  109.49799
_cell_angle_beta   109.49798
_cell_angle_gamma  109.41771
_cell_volume       326.05897
_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 0.84649 0.25171 0.88164 1.00000
  Ca2 Ca 0.74829 0.62993 0.59479 1.00000
  Ca3 Ca 0.37007 0.96486 0.11836 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
  Ca5 Ca 0.03514 0.15351 0.40521 1.00000
  Si1 Si 0.25000 0.75000 0.50000 1.00000
  P1 P 0.91277 0.73178 0.04707 1.00000
  P2 P 0.26822 0.31528 0.18098 1.00000
  P3 P 0.44002 0.71091 0.33178 1.00000
  P4 P 0.28909 0.62086 0.72911 1.00000
  P5 P 0.89175 0.55998 0.27089 1.00000
  P6 P 0.13430 0.08723 0.81902 1.00000
  P7 P 0.68472 0.86570 0.95293 1.00000
  P8 P 0.37914 0.10825 0.66822 1.00000
Get direct link