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Sr8As3P2

Alexandria ALEX

Alex-ID: agm005643419 · Space group: Cmmm (#65)

Basic Information

Formula
Sr8As3P2
Alex-ID
agm005643419
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
425.79
ų
Cell a
5.2758
Å
Cell b
10.7185
Å
Cell c
9.2427
Å
α angle
125.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8As3P2
Sr
8.00 · 61.5%
As
3.00 · 23.1%
P
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
-0.9644
eV/atom
Corrected total energy
-50.8221
eV
Raw total energy
-50.8221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0963
eV
DOS at Fermi level
3.2576
Total magnetisation
0.3669
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Sr5As3 Sr3AsP Sr

Computed at

2023-06-16 05:02:21.423231

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: agm005643419).

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 agm005643419
data_agm005643419
_cell_length_a     5.27578
_cell_length_b     10.71853
_cell_length_c     9.24275
_cell_angle_alpha  125.44778
_cell_angle_beta   89.99968
_cell_angle_gamma  90.00000
_cell_volume       425.78524
_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 1.00000 0.62979 0.25977 1.00000
  Sr2 Sr 0.00000 0.37021 0.74023 1.00000
  Sr3 Sr 1.00000 0.11641 0.23267 1.00000
  Sr4 Sr 0.00000 0.88359 0.76733 1.00000
  Sr5 Sr 0.50000 0.63992 0.75332 1.00000
  Sr6 Sr 0.50000 0.11351 0.75347 1.00000
  Sr7 Sr 0.50000 0.88649 0.24653 1.00000
  Sr8 Sr 0.50000 0.36008 0.24668 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 1.00000 0.27510 0.99983 1.00000
  As3 As 0.00000 0.72490 0.00017 1.00000
  P1 P 0.50000 0.26327 0.52679 1.00000
  P2 P 0.50000 0.73673 0.47321 1.00000
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