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AlPC

Alexandria ALEX

Alex-ID: agm002043733 · Space group: P2_1 (#4)

Basic Information

Formula
AlPC
Alex-ID
agm002043733
Elements
3
Sites
6
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
88.18
ų
Cell a
4.5123
Å
Cell b
4.4323
Å
Cell c
4.8292
Å
α angle
90.00
°
β angle
114.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlPC
P
2.00 · 33.3%
C
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3935
eV/atom
Formation energy
-0.0136
eV/atom
Corrected total energy
-36.8401
eV
Raw total energy
-36.8401
eV

Electronic Structure

Indirect band gap
1.5897
eV
Direct band gap
1.8219
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3574_spg1

Decomposition

AlP C

Computed at

2021-10-06 07:18:25

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: agm002043733).

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 agm002043733
data_agm002043733
_cell_length_a     4.51228
_cell_length_b     4.43230
_cell_length_c     4.82919
_cell_angle_alpha  90.00000
_cell_angle_beta   114.07193
_cell_angle_gamma  90.00000
_cell_volume       88.18321
_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 0.95079 0.05715 0.27234 1.00000
  P2 P 0.04921 0.55715 0.72766 1.00000
  C1 C 0.22933 0.35405 0.50587 1.00000
  C2 C 0.77067 0.85405 0.49413 1.00000
  Al1 Al 0.66789 0.17714 0.74296 1.00000
  Al2 Al 0.33211 0.67714 0.25704 1.00000
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