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CaP

Alexandria ALEX

Alex-ID: agm004459596 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
CaP
Alex-ID
agm004459596
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
741.10
ų
Cell a
11.9438
Å
Cell b
6.6110
Å
Cell c
9.3857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaP
Ca
16.00 · 50.0%
P
16.00 · 50.0%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
-0.9446
eV/atom
Corrected total energy
-148.8168
eV
Raw total energy
-148.8168
eV

Electronic Structure

Indirect band gap
0.0778
eV
Direct band gap
0.0778
eV
DOS at Fermi level
3.1475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2228_spg70

Decomposition

CaP

Computed at

2022-05-30 11:12:35.831780

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: agm004459596).

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 agm004459596
data_agm004459596
_cell_length_a     11.94382
_cell_length_b     6.61096
_cell_length_c     9.38572
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       741.09733
_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 0.00000 0.21559 1.00000
  Ca2 Ca 0.00000 0.00000 0.78441 1.00000
  Ca3 Ca 0.25000 0.75000 0.03441 1.00000
  Ca4 Ca 0.25000 0.75000 0.46559 1.00000
  Ca5 Ca 0.00000 0.50000 0.71559 1.00000
  Ca6 Ca 0.00000 0.50000 0.28441 1.00000
  Ca7 Ca 0.25000 0.25000 0.53441 1.00000
  Ca8 Ca 0.25000 0.25000 0.96559 1.00000
  Ca9 Ca 0.50000 0.00000 0.71559 1.00000
  Ca10 Ca 0.50000 0.00000 0.28441 1.00000
  Ca11 Ca 0.75000 0.75000 0.53441 1.00000
  Ca12 Ca 0.75000 0.75000 0.96559 1.00000
  Ca13 Ca 0.50000 0.50000 0.21559 1.00000
  Ca14 Ca 0.50000 0.50000 0.78441 1.00000
  Ca15 Ca 0.75000 0.25000 0.03441 1.00000
  Ca16 Ca 0.75000 0.25000 0.46559 1.00000
  P1 P 0.00000 0.32858 0.00000 1.00000
  P2 P 0.00000 0.67142 0.00000 1.00000
  P3 P 0.25000 0.42142 0.25000 1.00000
  P4 P 0.25000 0.07858 0.25000 1.00000
  P5 P 0.00000 0.82858 0.50000 1.00000
  P6 P 0.00000 0.17142 0.50000 1.00000
  P7 P 0.25000 0.92142 0.75000 1.00000
  P8 P 0.25000 0.57858 0.75000 1.00000
  P9 P 0.50000 0.32858 0.50000 1.00000
  P10 P 0.50000 0.67142 0.50000 1.00000
  P11 P 0.75000 0.42142 0.75000 1.00000
  P12 P 0.75000 0.07858 0.75000 1.00000
  P13 P 0.50000 0.82858 0.00000 1.00000
  P14 P 0.50000 0.17142 0.00000 1.00000
  P15 P 0.75000 0.92142 0.25000 1.00000
  P16 P 0.75000 0.57858 0.25000 1.00000
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