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Ca3(AlP2)2

Alexandria ALEX

Alex-ID: agm005642610 · Space group: Pnnm (#58)

Basic Information

Formula
Ca3(AlP2)2
Alex-ID
agm005642610
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
404.16
ų
Cell a
3.9997
Å
Cell b
6.6186
Å
Cell c
15.2673
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(AlP2)2
Ca
6.00 · 33.3%
Al
4.00 · 22.2%
P
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.0106
eV/atom
Corrected total energy
-88.4650
eV
Raw total energy
-88.4650
eV

Electronic Structure

Indirect band gap
0.9488
eV
Direct band gap
0.9488
eV
DOS at Fermi level
-0.0107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_3_spg58

Decomposition

Ca3(AlP2)2

Computed at

2023-06-26 16:49:52.448881

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: agm005642610).

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 agm005642610
data_agm005642610
_cell_length_a     3.99968
_cell_length_b     6.61863
_cell_length_c     15.26728
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       404.16212
_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
  Ca1 Ca 0.00000 0.29353 0.79958 1.00000
  Ca2 Ca 0.50000 0.79353 0.70042 1.00000
  Ca3 Ca 0.00000 0.70647 0.20042 1.00000
  Ca4 Ca 0.50000 0.20647 0.29958 1.00000
  Ca5 Ca 0.00000 0.00000 0.00000 1.00000
  Ca6 Ca 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.87703 0.41818 1.00000
  Al2 Al 0.50000 0.37703 0.08182 1.00000
  Al3 Al 0.00000 0.12297 0.58182 1.00000
  Al4 Al 0.50000 0.62297 0.91818 1.00000
  P1 P 0.50000 0.26512 0.93267 1.00000
  P2 P 0.50000 0.73488 0.06733 1.00000
  P3 P 0.00000 0.26080 0.16095 1.00000
  P4 P 0.00000 0.23488 0.43267 1.00000
  P5 P 0.50000 0.76080 0.33905 1.00000
  P6 P 0.00000 0.73920 0.83905 1.00000
  P7 P 0.00000 0.76512 0.56733 1.00000
  P8 P 0.50000 0.23920 0.66095 1.00000
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