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Pa6As5Se

Alexandria ALEX

Alex-ID: agm033162301 · Space group: C2/m (#12)

Basic Information

Formula
Pa6As5Se
Alex-ID
agm033162301
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.67
ų
Cell a
9.1491
Å
Cell b
9.1491
Å
Cell c
8.1566
Å
α angle
77.11
°
β angle
102.89
°
γ angle
154.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6As5Se
Pa
6.00 · 50.0%
As
5.00 · 41.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.0861
eV/atom
Corrected total energy
-96.7639
eV
Raw total energy
-96.7639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4794
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_126_spg12

Decomposition

Pa6As5Se

Computed at

2025-02-22 05:38:07

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: agm033162301).

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 agm033162301
data_agm033162301
_cell_length_a     9.14913
_cell_length_b     9.14913
_cell_length_c     8.15658
_cell_angle_alpha  77.11375
_cell_angle_beta   102.88625
_cell_angle_gamma  154.06615
_cell_volume       290.66926
_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
  Pa1 Pa 0.33292 0.66708 0.91638 1.00000
  Pa2 Pa 0.66688 0.33312 0.58353 1.00000
  Pa3 Pa 0.66708 0.33292 0.08362 1.00000
  Pa4 Pa 0.99985 0.00015 0.25088 1.00000
  Pa5 Pa 0.00015 0.99985 0.74912 1.00000
  Pa6 Pa 0.33312 0.66688 0.41647 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  As2 As 0.83323 0.16677 0.16652 1.00000
  As3 As 0.16677 0.83323 0.83348 1.00000
  As4 As 0.83349 0.16651 0.66665 1.00000
  As5 As 0.16651 0.83349 0.33335 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
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