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Ca3BiP

Alexandria ALEX

Alex-ID: agm005805307 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ca3BiP
Alex-ID
agm005805307
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
636.30
ų
Cell a
7.6828
Å
Cell b
7.6828
Å
Cell c
13.2363
Å
α angle
73.69
°
β angle
73.69
°
γ angle
59.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3BiP
Ca
12.00 · 60.0%
Bi
4.00 · 20.0%
P
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-1.0133
eV/atom
Corrected total energy
-81.4543
eV
Raw total energy
-81.4543
eV

Electronic Structure

Indirect band gap
0.7568
eV
Direct band gap
0.7568
eV
DOS at Fermi level
-0.0383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5069_spg15

Decomposition

Ca3BiP

Computed at

2023-07-05 11:35:18.316853

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: agm005805307).

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 agm005805307
data_agm005805307
_cell_length_a     7.68282
_cell_length_b     7.68282
_cell_length_c     13.23633
_cell_angle_alpha  73.69336
_cell_angle_beta   73.69338
_cell_angle_gamma  59.38643
_cell_volume       636.29774
_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 0.82979 0.87280 0.83675 1.00000
  Ca2 Ca 0.12720 0.17021 0.66325 1.00000
  Ca3 Ca 0.17021 0.12720 0.16325 1.00000
  Ca4 Ca 0.87280 0.82979 0.33675 1.00000
  Ca5 Ca 0.63354 0.67972 0.63993 1.00000
  Ca6 Ca 0.32028 0.36646 0.86007 1.00000
  Ca7 Ca 0.36646 0.32028 0.36007 1.00000
  Ca8 Ca 0.67972 0.63354 0.13993 1.00000
  Ca9 Ca 0.34174 0.81579 0.92157 1.00000
  Ca10 Ca 0.18421 0.65826 0.57843 1.00000
  Ca11 Ca 0.81579 0.34174 0.42157 1.00000
  Ca12 Ca 0.65826 0.18421 0.07843 1.00000
  Bi1 Bi 0.85138 0.41054 0.87067 1.00000
  Bi2 Bi 0.58946 0.14862 0.62933 1.00000
  Bi3 Bi 0.14862 0.58946 0.12933 1.00000
  Bi4 Bi 0.41054 0.85138 0.37067 1.00000
  P1 P 0.00000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  P3 P 0.76243 0.23757 0.25000 1.00000
  P4 P 0.23757 0.76243 0.75000 1.00000
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