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PaCoAsSe

Alexandria ALEX

Alex-ID: agm005203567 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PaCoAsSe
Alex-ID
agm005203567
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
147.77
ų
Cell a
4.1767
Å
Cell b
4.1767
Å
Cell c
8.4705
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCoAsSe
Pa
2.00 · 25.0%
Co
2.00 · 25.0%
As
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-0.8549
eV/atom
Corrected total energy
-56.3643
eV
Raw total energy
-56.3643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0486
Total magnetisation
1.7800
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

CoAs Pa3Co3As4 PaSe2 Co

Computed at

2022-07-10 10:48:29.158715

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: agm005203567).

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 agm005203567
data_agm005203567
_cell_length_a     4.17669
_cell_length_b     4.17669
_cell_length_c     8.47051
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.76589
_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 0.50000 0.00000 0.74444 1.00000
  Pa2 Pa 0.00000 0.50000 0.25556 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.50000 0.84912 1.00000
  As2 As 0.50000 0.00000 0.15088 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
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