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Sr6AsP2Cl3

Alexandria ALEX

Alex-ID: agm034989874 · Space group: C2/m (#12)

Basic Information

Formula
Sr6AsP2Cl3
Alex-ID
agm034989874
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.41
ų
Cell a
9.9405
Å
Cell b
9.9405
Å
Cell c
8.8681
Å
α angle
77.90
°
β angle
102.10
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6AsP2Cl3
Sr
6.00 · 50.0%
As
1.00 · 8.3%
P
2.00 · 16.7%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.8221
eV/atom
Corrected total energy
-51.2329
eV
Raw total energy
-51.2329
eV

Electronic Structure

Indirect band gap
1.4487
eV
Direct band gap
1.4673
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sr2AsCl Sr2PCl

Computed at

2024-12-29 20:33:28

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: agm034989874).

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 agm034989874
data_agm034989874
_cell_length_a     9.94052
_cell_length_b     9.94052
_cell_length_c     8.86810
_cell_angle_alpha  77.89700
_cell_angle_beta   102.10300
_cell_angle_gamma  154.12907
_cell_volume       373.41294
_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 0.33826 0.66174 0.39374 1.00000
  Sr2 Sr 0.67529 0.32471 0.06618 1.00000
  Sr3 Sr 0.66174 0.33826 0.60626 1.00000
  Sr4 Sr 0.00900 0.99100 0.73965 1.00000
  Sr5 Sr 0.99100 0.00900 0.26035 1.00000
  Sr6 Sr 0.32471 0.67529 0.93382 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  P1 P 0.83332 0.16668 0.16414 1.00000
  P2 P 0.16668 0.83332 0.83586 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.83190 0.16810 0.66540 1.00000
  Cl3 Cl 0.16810 0.83190 0.33460 1.00000
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