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Ca4AsP2

Alexandria ALEX

Alex-ID: agm005994962 · Space group: I-42d (#122)

Basic Information

Formula
Ca4AsP2
Alex-ID
agm005994962
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
342.07
ų
Cell a
7.6295
Å
Cell b
7.6298
Å
Cell c
7.6324
Å
α angle
109.28
°
β angle
109.28
°
γ angle
109.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4AsP2
Ca
8.00 · 57.1%
As
2.00 · 14.3%
P
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-1.0907
eV/atom
Corrected total energy
-62.2249
eV
Raw total energy
-62.2249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Ca3AsP Ca5P4 Ca4As3

Computed at

2023-10-14 13:57:42

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: agm005994962).

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 agm005994962
data_agm005994962
_cell_length_a     7.62948
_cell_length_b     7.62983
_cell_length_c     7.63238
_cell_angle_alpha  109.28008
_cell_angle_beta   109.27819
_cell_angle_gamma  109.84175
_cell_volume       342.06638
_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 0.12928 0.73752 0.74838 1.00000
  Ca2 Ca 0.76110 0.51242 0.89174 1.00000
  Ca3 Ca 0.98899 0.38081 0.25159 1.00000
  Ca4 Ca 0.61937 0.87068 0.60825 1.00000
  Ca5 Ca 0.26237 0.01101 0.39174 1.00000
  Ca6 Ca 0.62065 0.86928 0.10826 1.00000
  Ca7 Ca 0.13090 0.23914 0.75162 1.00000
  Ca8 Ca 0.48740 0.37921 0.24841 1.00000
  As1 As 0.75001 0.25000 0.49999 1.00000
  As2 As 0.00002 0.00001 0.00001 1.00000
  P1 P 0.24840 0.62499 0.12348 1.00000
  P2 P 0.50155 0.12497 0.87651 1.00000
  P3 P 0.87491 0.75150 0.37652 1.00000
  P4 P 0.37504 0.49846 0.62348 1.00000
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