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SrPa5As6

Alexandria ALEX

Alex-ID: agm006137396 · Space group: C2/m (#12)

Basic Information

Formula
SrPa5As6
Alex-ID
agm006137396
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.56
ų
Cell a
7.1707
Å
Cell b
7.1647
Å
Cell c
7.1657
Å
α angle
60.00
°
β angle
80.40
°
γ angle
70.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPa5As6
Sr
1.00 · 8.3%
As
6.00 · 50.0%
Pa
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-1.0463
eV/atom
Corrected total energy
-89.6352
eV
Raw total energy
-89.6352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9006
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Sr2PaAs3 PaAs

Computed at

2023-08-18 09:11:07.750435

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: agm006137396).

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 agm006137396
data_agm006137396
_cell_length_a     7.17072
_cell_length_b     7.16471
_cell_length_c     7.16569
_cell_angle_alpha  60.00455
_cell_angle_beta   80.39643
_cell_angle_gamma  70.50611
_cell_volume       300.56153
_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 0.74296 0.08616 0.34245 1.00000
  As2 As 0.25704 0.57139 0.34245 1.00000
  As3 As 0.25170 0.25911 1.00000 1.00000
  As4 As 0.74830 0.74089 0.00000 1.00000
  As5 As 0.74296 0.42861 0.65755 1.00000
  As6 As 0.25704 0.91384 0.65755 1.00000
  Pa1 Pa 0.50000 0.16174 0.67653 1.00000
  Pa2 Pa 1.00000 0.33235 0.33531 1.00000
  Pa3 Pa 0.50000 0.50000 0.00000 1.00000
  Pa4 Pa 0.00000 0.66765 0.66469 1.00000
  Pa5 Pa 0.50000 0.83826 0.32347 1.00000
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