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Ca5As2PF

Alexandria ALEX

Alex-ID: agm005152155 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ca5As2PF
Alex-ID
agm005152155
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
439.98
ų
Cell a
4.2295
Å
Cell b
8.8509
Å
Cell c
12.1038
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5As2PF
Ca
10.00 · 55.6%
As
4.00 · 22.2%
P
2.00 · 11.1%
F
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-1.6286
eV/atom
Corrected total energy
-81.5939
eV
Raw total energy
-81.5939
eV

Electronic Structure

Indirect band gap
1.1141
eV
Direct band gap
1.1488
eV
DOS at Fermi level
-0.0078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Ca3AsP Ca3As2 CaF2

Computed at

2023-01-20 23:28:04.554950

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: agm005152155).

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 agm005152155
data_agm005152155
_cell_length_a     4.22945
_cell_length_b     8.85090
_cell_length_c     12.10378
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.82327
_cell_volume       439.97511
_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 0.36067 0.72133 0.00496 1.00000
  Ca2 Ca 0.70156 0.40311 0.84645 1.00000
  Ca3 Ca 0.50380 0.00760 0.79070 1.00000
  Ca4 Ca 0.29571 0.59143 0.65755 1.00000
  Ca5 Ca 0.96175 0.92350 0.55002 1.00000
  Ca6 Ca 0.63933 0.27867 0.50496 1.00000
  Ca7 Ca 0.29844 0.59689 0.34645 1.00000
  Ca8 Ca 0.49620 0.99240 0.29070 1.00000
  Ca9 Ca 0.70429 0.40857 0.15755 1.00000
  Ca10 Ca 0.03825 0.07650 0.05002 1.00000
  As1 As 0.88170 0.76340 0.80031 1.00000
  As2 As 0.11343 0.22687 0.68951 1.00000
  As3 As 0.11830 0.23660 0.30031 1.00000
  As4 As 0.88657 0.77313 0.18951 1.00000
  P1 P 0.80249 0.60497 0.50006 1.00000
  P2 P 0.19751 0.39503 0.00006 1.00000
  F1 F 0.50852 0.01704 0.98443 1.00000
  F2 F 0.49148 0.98296 0.48443 1.00000
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