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Sr4As2P

Alexandria ALEX

Alex-ID: agm005994952 · Space group: I4_1/amd (#141)

Basic Information

Formula
Sr4As2P
Alex-ID
agm005994952
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
473.14
ų
Cell a
8.5034
Å
Cell b
8.5034
Å
Cell c
8.5034
Å
α angle
108.17
°
β angle
110.13
°
γ angle
110.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4As2P
Sr
8.00 · 57.1%
As
4.00 · 28.6%
P
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1451
eV/atom
Formation energy
-0.9639
eV/atom
Corrected total energy
-56.4284
eV
Raw total energy
-56.4284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_191_spg122

Decomposition

Sr3AsP Sr4As3 SrP

Computed at

2023-10-14 14:14:53

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: agm005994952).

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 agm005994952
data_agm005994952
_cell_length_a     8.50340
_cell_length_b     8.50339
_cell_length_c     8.50340
_cell_angle_alpha  108.17091
_cell_angle_beta   110.12526
_cell_angle_gamma  110.12526
_cell_volume       473.13806
_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 0.80770 0.12670 0.31901 1.00000
  Sr2 Sr 0.80770 0.68099 0.48869 1.00000
  Sr3 Sr 0.19230 0.51131 0.31901 1.00000
  Sr4 Sr 0.19230 0.68099 0.87330 1.00000
  Sr5 Sr 0.30770 0.06901 0.37670 1.00000
  Sr6 Sr 0.30770 0.23869 0.93099 1.00000
  Sr7 Sr 0.69230 0.06901 0.76131 1.00000
  Sr8 Sr 0.69230 0.62330 0.93099 1.00000
  As1 As 0.75000 0.37500 0.12500 1.00000
  As2 As 0.25000 0.87500 0.62500 1.00000
  As3 As 0.25000 0.37500 0.62500 1.00000
  As4 As 0.75000 0.37500 0.62500 1.00000
  P1 P 0.50000 0.75000 0.25000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
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