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AlPC

Alexandria ALEX

Alex-ID: agm002043736 · Space group: P1 (#1)

Basic Information

Formula
AlPC
Alex-ID
agm002043736
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
86.23
ų
Cell a
3.2688
Å
Cell b
5.1183
Å
Cell c
5.4666
Å
α angle
70.53
°
β angle
89.66
°
γ angle
89.61
°

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
0.5307
eV/atom
Formation energy
0.1237
eV/atom
Corrected total energy
-36.0166
eV
Raw total energy
-36.0166
eV

Electronic Structure

Indirect band gap
0.3102
eV
Direct band gap
0.5749
eV
DOS at Fermi level
0.1333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3887_spg6

Decomposition

AlP C

Computed at

2021-10-06 07:24:37

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: agm002043736).

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 agm002043736
data_agm002043736
_cell_length_a     3.26878
_cell_length_b     5.11829
_cell_length_c     5.46664
_cell_angle_alpha  70.52966
_cell_angle_beta   89.65556
_cell_angle_gamma  89.60639
_cell_volume       86.22714
_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 0.92739 0.19849 0.67747 1.00000
  P2 P 0.48765 0.71706 0.40973 1.00000
  C1 C 0.47591 0.59170 0.14477 1.00000
  C2 C 0.97839 0.58152 0.61228 1.00000
  Al1 Al 0.44024 0.19723 0.36480 1.00000
  Al2 Al 0.97754 0.69589 0.93703 1.00000
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