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SrAs4P

Alexandria ALEX

Alex-ID: agm005476482 · Space group: F-43m (#216)

Basic Information

Formula
SrAs4P
Alex-ID
agm005476482
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
133.85
ų
Cell a
5.7417
Å
Cell b
5.7417
Å
Cell c
5.7417
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAs4P
Sr
1.00 · 16.7%
As
4.00 · 66.7%
P
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4660
eV/atom
Formation energy
0.0534
eV/atom
Corrected total energy
-25.3771
eV
Raw total energy
-25.3771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

SrAs3 Sr3P14 As

Computed at

2023-03-21 17:36:56.326260

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: agm005476482).

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 agm005476482
data_agm005476482
_cell_length_a     5.74173
_cell_length_b     5.74173
_cell_length_c     5.74173
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       133.84811
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  As1 As 0.84295 0.38568 0.38568 1.00000
  As2 As 0.38568 0.38568 0.84295 1.00000
  As3 As 0.38568 0.84295 0.38568 1.00000
  As4 As 0.38568 0.38568 0.38568 1.00000
  P1 P 0.75000 0.75000 0.75000 1.00000
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