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P3C2

Alexandria ALEX

Alex-ID: agm005506229 · Space group: I4_1md (#109)

Basic Information

Formula
P3C2
Alex-ID
agm005506229
Elements
2
Sites
10
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
151.86
ų
Cell a
5.8524
Å
Cell b
5.8524
Å
Cell c
5.8524
Å
α angle
113.84
°
β angle
113.84
°
γ angle
101.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P3C2
P
6.00 · 60.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.9402
eV/atom
Formation energy
0.9402
eV/atom
Corrected total energy
-59.9528
eV
Raw total energy
-59.9528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
3.1209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_643_spg109

Decomposition

C P

Computed at

2023-03-19 17:09:06.921622

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: agm005506229).

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 agm005506229
data_agm005506229
_cell_length_a     5.85238
_cell_length_b     5.85238
_cell_length_c     5.85238
_cell_angle_alpha  113.83838
_cell_angle_beta   113.83838
_cell_angle_gamma  101.05106
_cell_volume       151.85660
_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 0.19592 0.52570 0.67021 1.00000
  P2 P 0.85549 0.52570 0.32979 1.00000
  P3 P 0.27570 0.10549 0.82979 1.00000
  P4 P 0.27570 0.44592 0.17021 1.00000
  P5 P 0.68266 0.18266 0.50000 1.00000
  P6 P 0.93266 0.93266 0.00000 1.00000
  C1 C 0.88299 0.56119 0.67820 1.00000
  C2 C 0.88299 0.20479 0.32180 1.00000
  C3 C 0.95479 0.13299 0.82180 1.00000
  C4 C 0.31119 0.13299 0.17820 1.00000
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