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CaSiP

Alexandria ALEX

Alex-ID: agm005525035 · Space group: Cmc2_1 (#36)

Basic Information

Formula
CaSiP
Alex-ID
agm005525035
Elements
3
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
397.56
ų
Cell a
4.0112
Å
Cell b
4.0146
Å
Cell c
27.5858
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSiP
P
6.00 · 33.3%
Ca
6.00 · 33.3%
Si
6.00 · 33.3%

Energy & Stability

Energy above hull
0.3167
eV/atom
Formation energy
-0.4662
eV/atom
Corrected total energy
-85.4006
eV
Raw total energy
-85.4006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
6.0135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11146_spg36

Decomposition

Ca4SiP4 Si

Computed at

2023-08-14 03:37:40

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: agm005525035).

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 agm005525035
data_agm005525035
_cell_length_a     4.01122
_cell_length_b     4.01459
_cell_length_c     27.58582
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.49821
_cell_volume       397.55908
_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
  P1 P 0.80388 0.19782 0.95520 1.00000
  P2 P 0.19612 0.80218 0.45520 1.00000
  P3 P 0.80723 0.18684 0.82076 1.00000
  P4 P 0.19277 0.81316 0.32076 1.00000
  P5 P 0.76663 0.22565 0.66287 1.00000
  P6 P 0.23337 0.77435 0.16287 1.00000
  Ca1 Ca 0.14608 0.85269 0.89373 1.00000
  Ca2 Ca 0.85392 0.14731 0.39373 1.00000
  Ca3 Ca 0.10813 0.88361 0.71880 1.00000
  Ca4 Ca 0.89187 0.11639 0.21880 1.00000
  Ca5 Ca 0.42128 0.57174 0.60769 1.00000
  Ca6 Ca 0.57872 0.42826 0.10769 1.00000
  Si1 Si 0.29202 0.71308 0.00549 1.00000
  Si2 Si 0.70798 0.28692 0.50549 1.00000
  Si3 Si 0.45734 0.53562 0.79955 1.00000
  Si4 Si 0.54266 0.46438 0.29955 1.00000
  Si5 Si 0.04601 0.94886 0.52955 1.00000
  Si6 Si 0.95399 0.05114 0.02955 1.00000
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