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Ac5As4P

Alexandria ALEX

Alex-ID: agm058907643 · Space group: Immm (#71)

Basic Information

Formula
Ac5As4P
Alex-ID
agm058907643
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
328.91
ų
Cell a
11.9898
Å
Cell b
11.9898
Å
Cell c
11.9898
Å
α angle
158.22
°
β angle
149.00
°
γ angle
38.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5As4P
Ac
5.00 · 50.0%
As
4.00 · 40.0%
P
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.4802
eV/atom
Corrected total energy
-59.3519
eV
Raw total energy
-59.3519
eV

Electronic Structure

Indirect band gap
0.0089
eV
Direct band gap
0.2080
eV
DOS at Fermi level
0.5225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

AcAs AcP

Computed at

2025-01-03 08:50:44

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: agm058907643).

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 agm058907643
data_agm058907643
_cell_length_a     11.98985
_cell_length_b     11.98985
_cell_length_c     11.98985
_cell_angle_alpha  158.22268
_cell_angle_beta   148.99713
_cell_angle_gamma  38.20765
_cell_volume       328.90589
_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 0.59749 0.59749 0.00000 1.00000
  Ac2 Ac 0.79956 0.79956 0.00000 1.00000
  Ac3 Ac 0.20044 0.20044 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.00000 1.00000
  Ac5 Ac 0.40251 0.40251 0.00000 1.00000
  As1 As 0.90027 0.40027 0.50000 1.00000
  As2 As 0.30100 0.80100 0.50000 1.00000
  As3 As 0.69900 0.19900 0.50000 1.00000
  As4 As 0.09973 0.59973 0.50000 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
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