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Ca3PO

Alexandria ALEX

Alex-ID: agm003716618 · Space group: C2/c (#15)

Basic Information

Formula
Ca3PO
Alex-ID
agm003716618
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
462.68
ų
Cell a
7.1048
Å
Cell b
8.3413
Å
Cell c
8.3413
Å
α angle
74.32
°
β angle
79.24
°
γ angle
79.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3PO
Ca
12.00 · 60.0%
P
4.00 · 20.0%
O
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1581
eV/atom
Formation energy
-1.7461
eV/atom
Corrected total energy
-100.4191
eV
Raw total energy
-97.6100
eV

Electronic Structure

Indirect band gap
0.0309
eV
Direct band gap
0.2015
eV
DOS at Fermi level
0.9693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6576_spg15

Decomposition

Ca4P2O Ca CaO

Computed at

2022-05-01 04:34:37.176832

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: agm003716618).

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 agm003716618
data_agm003716618
_cell_length_a     7.10483
_cell_length_b     8.34133
_cell_length_c     8.34133
_cell_angle_alpha  74.31599
_cell_angle_beta   79.23654
_cell_angle_gamma  79.23654
_cell_volume       462.68131
_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 0.62298 0.80308 0.92752 1.00000
  Ca2 Ca 0.87702 0.07248 0.19692 1.00000
  Ca3 Ca 0.37702 0.19692 0.07248 1.00000
  Ca4 Ca 0.12298 0.92752 0.80308 1.00000
  Ca5 Ca 0.94843 0.40026 0.88522 1.00000
  Ca6 Ca 0.55157 0.11478 0.59974 1.00000
  Ca7 Ca 0.05157 0.59974 0.11478 1.00000
  Ca8 Ca 0.44843 0.88522 0.40026 1.00000
  Ca9 Ca 0.50421 0.54639 0.71906 1.00000
  Ca10 Ca 0.99579 0.28094 0.45361 1.00000
  Ca11 Ca 0.49579 0.45361 0.28094 1.00000
  Ca12 Ca 0.00421 0.71906 0.54639 1.00000
  P1 P 0.25000 0.85663 0.14337 1.00000
  P2 P 0.75000 0.14337 0.85663 1.00000
  P3 P 0.25000 0.39033 0.60967 1.00000
  P4 P 0.75000 0.60967 0.39033 1.00000
  O1 O 0.95106 0.69087 0.84972 1.00000
  O2 O 0.54894 0.15028 0.30913 1.00000
  O3 O 0.04894 0.30913 0.15028 1.00000
  O4 O 0.45106 0.84972 0.69087 1.00000
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