Navigation

HEAS Data Platform · Materials Science Database

Sr6AsP2

Alexandria ALEX

Alex-ID: agm005641114 · Space group: Pnnm (#58)

Basic Information

Formula
Sr6AsP2
Alex-ID
agm005641114
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
721.80
ų
Cell a
7.2785
Å
Cell b
7.7354
Å
Cell c
12.8202
Å
α angle
90.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6AsP2
Sr
12.00 · 66.7%
As
2.00 · 11.1%
P
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-0.8575
eV/atom
Corrected total energy
-66.6477
eV
Raw total energy
-66.6477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
7.2712
Total magnetisation
0.4195
μB

Additional Information

Prototype ID

AB2C6_758_spg58

Decomposition

Sr3AsP Sr3P2 Sr

Computed at

2023-07-09 05:26:07.028611

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: agm005641114).

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 agm005641114
data_agm005641114
_cell_length_a     7.27846
_cell_length_b     7.73542
_cell_length_c     12.82022
_cell_angle_alpha  90.03067
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       721.80289
_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 0.24495 0.18145 0.66485 1.00000
  Sr2 Sr 0.24629 0.18128 0.33571 1.00000
  Sr3 Sr 0.28211 0.15567 0.00022 1.00000
  Sr4 Sr 0.78211 0.34433 0.49978 1.00000
  Sr5 Sr 0.74629 0.31872 0.16429 1.00000
  Sr6 Sr 0.74495 0.31855 0.83515 1.00000
  Sr7 Sr 0.75505 0.81855 0.33515 1.00000
  Sr8 Sr 0.75371 0.81872 0.66429 1.00000
  Sr9 Sr 0.71789 0.84433 0.99978 1.00000
  Sr10 Sr 0.21789 0.65567 0.50022 1.00000
  Sr11 Sr 0.25371 0.68128 0.83571 1.00000
  Sr12 Sr 0.25505 0.68145 0.16485 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50058 0.00026 0.18376 1.00000
  P2 P 0.00058 0.49974 0.31624 1.00000
  P3 P 0.99942 0.50026 0.68376 1.00000
  P4 P 0.49942 0.99974 0.81624 1.00000
Get direct link