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Ac4As2PCl

Alexandria ALEX

Alex-ID: agm004851069 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac4As2PCl
Alex-ID
agm004851069
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
252.97
ų
Cell a
6.3139
Å
Cell b
6.3139
Å
Cell c
7.7587
Å
α angle
114.01
°
β angle
114.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4As2PCl
Ac
4.00 · 50.0%
As
2.00 · 25.0%
P
1.00 · 12.5%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-1.6157
eV/atom
Corrected total energy
-45.3217
eV
Raw total energy
-45.3217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_679_spg119

Decomposition

Ac4P3Cl Ac2PCl2 Ac6As5Cl Ac

Computed at

2023-01-28 08:01:04.755517

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: agm004851069).

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 agm004851069
data_agm004851069
_cell_length_a     6.31389
_cell_length_b     6.31389
_cell_length_c     7.75869
_cell_angle_alpha  114.00857
_cell_angle_beta   114.00857
_cell_angle_gamma  90.00254
_cell_volume       252.96509
_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
  Ac1 Ac 0.93721 0.43728 0.00000 1.00000
  Ac2 Ac 0.43728 0.93721 0.00000 1.00000
  Ac3 Ac 0.17409 0.17409 0.47400 1.00000
  Ac4 Ac 0.70009 0.70009 0.52600 1.00000
  As1 As 0.18708 0.68708 0.50000 1.00000
  As2 As 0.68708 0.18708 0.50000 1.00000
  P1 P 0.93731 0.93731 1.00000 1.00000
  Cl1 Cl 0.43718 0.43718 1.00000 1.00000
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