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Ca3P

Alexandria ALEX

Alex-ID: agm005493510 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca3P
Alex-ID
agm005493510
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
234.36
ų
Cell a
11.5110
Å
Cell b
11.5110
Å
Cell c
11.5110
Å
α angle
156.91
°
β angle
156.91
°
γ angle
32.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3P
Ca
6.00 · 75.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3305
eV/atom
Formation energy
-0.3846
eV/atom
Corrected total energy
-25.9089
eV
Raw total energy
-25.9089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
3.1371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_974_spg139

Decomposition

Ca5P3 Ca

Computed at

2023-03-19 03:18:52.716448

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: agm005493510).

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 agm005493510
data_agm005493510
_cell_length_a     11.51099
_cell_length_b     11.51099
_cell_length_c     11.51099
_cell_angle_alpha  156.91134
_cell_angle_beta   156.91134
_cell_angle_gamma  32.88118
_cell_volume       234.35580
_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 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.75000 0.25000 0.50000 1.00000
  Ca4 Ca 0.25000 0.75000 0.50000 1.00000
  Ca5 Ca 0.88102 0.88102 0.00000 1.00000
  Ca6 Ca 0.11898 0.11898 0.00000 1.00000
  P1 P 0.59508 0.59508 0.00000 1.00000
  P2 P 0.40492 0.40492 0.00000 1.00000
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