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Ca2AlP

Alexandria ALEX

Alex-ID: agm004065136 · Space group: Imm2 (#44)

Basic Information

Formula
Ca2AlP
Alex-ID
agm004065136
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
95.64
ų
Cell a
6.2468
Å
Cell b
6.2468
Å
Cell c
4.7473
Å
α angle
67.69
°
β angle
67.69
°
γ angle
34.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AlP
P
1.00 · 25.0%
Ca
2.00 · 50.0%
Al
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3018
eV/atom
Formation energy
-0.5315
eV/atom
Corrected total energy
-15.2856
eV
Raw total energy
-15.2856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
2.2449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_21_spg71

Decomposition

Ca3P2 CaAl2

Computed at

2022-05-05 18:59:42

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: agm004065136).

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 agm004065136
data_agm004065136
_cell_length_a     6.24683
_cell_length_b     6.24683
_cell_length_c     4.74734
_cell_angle_alpha  67.68724
_cell_angle_beta   67.68724
_cell_angle_gamma  34.23086
_cell_volume       95.63552
_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 0.53560 0.53560 0.46506 1.00000
  Ca1 Ca 0.99493 0.99493 0.00517 1.00000
  Ca2 Ca 0.77852 0.77852 0.72128 1.00000
  Al1 Al 0.19095 0.19095 0.30849 1.00000
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