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P2C

Alexandria ALEX

Alex-ID: agm005509216 · Space group: Pnma (#62)

Basic Information

Formula
P2C
Alex-ID
agm005509216
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
169.49
ų
Cell a
4.6045
Å
Cell b
5.0081
Å
Cell c
7.3500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2C
P
8.00 · 66.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.6165
eV/atom
Formation energy
0.6165
eV/atom
Corrected total energy
-72.7762
eV
Raw total energy
-72.7762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0830
eV
DOS at Fermi level
3.0016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2546_spg62

Decomposition

C P

Computed at

2023-03-29 13:27:22

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: agm005509216).

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 agm005509216
data_agm005509216
_cell_length_a     4.60447
_cell_length_b     5.00809
_cell_length_c     7.35000
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.48806
_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 0.25000 0.26397 0.96208 1.00000
  P2 P 0.75000 0.23603 0.46208 1.00000
  P3 P 0.25000 0.76397 0.53792 1.00000
  P4 P 0.75000 0.73603 0.03792 1.00000
  P5 P 0.25000 0.19254 0.37431 1.00000
  P6 P 0.75000 0.30746 0.87431 1.00000
  P7 P 0.25000 0.69254 0.12569 1.00000
  P8 P 0.75000 0.80746 0.62569 1.00000
  C1 C 0.25000 0.55689 0.34671 1.00000
  C2 C 0.75000 0.94311 0.84671 1.00000
  C3 C 0.25000 0.05689 0.15329 1.00000
  C4 C 0.75000 0.44311 0.65329 1.00000
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