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Ac8As3P4

Alexandria ALEX

Alex-ID: agm005703199 · Space group: C2/m (#12)

Basic Information

Formula
Ac8As3P4
Alex-ID
agm005703199
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
505.87
ų
Cell a
8.9308
Å
Cell b
8.9430
Å
Cell c
8.9430
Å
α angle
90.01
°
β angle
119.94
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8As3P4
Ac
8.00 · 53.3%
As
3.00 · 20.0%
P
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.3555
eV/atom
Corrected total energy
-88.7886
eV
Raw total energy
-88.7886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
8.5076
Total magnetisation
0.7108
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

AcAs Ac AcP

Computed at

2023-06-29 18:37:44.897929

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: agm005703199).

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 agm005703199
data_agm005703199
_cell_length_a     8.93076
_cell_length_b     8.94301
_cell_length_c     8.94301
_cell_angle_alpha  90.01043
_cell_angle_beta   119.94361
_cell_angle_gamma  119.94361
_cell_volume       505.87149
_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 0.48949 0.24237 0.24237 1.00000
  Ac2 Ac 1.00000 0.75502 0.24498 1.00000
  Ac3 Ac 0.99561 0.24298 0.24298 1.00000
  Ac4 Ac 0.50000 0.75192 0.24808 1.00000
  Ac5 Ac 0.50000 0.24808 0.75192 1.00000
  Ac6 Ac 0.00439 0.75702 0.75702 1.00000
  Ac7 Ac 0.00000 0.24498 0.75502 1.00000
  Ac8 Ac 0.51051 0.75763 0.75763 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.50000 0.50000 0.50000 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.00000 1.00000
  P4 P 0.00000 0.00000 0.50000 1.00000
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