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AcPSe

Alexandria ALEX

Alex-ID: agm005678257 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
AcPSe
Alex-ID
agm005678257
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
660.92
ų
Cell a
5.9621
Å
Cell b
6.0995
Å
Cell c
18.1741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPSe
Ac
8.00 · 33.3%
P
8.00 · 33.3%
Se
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5022
eV/atom
Corrected total energy
-140.1252
eV
Raw total energy
-140.1252
eV

Electronic Structure

Indirect band gap
0.5427
eV
Direct band gap
0.7281
eV
DOS at Fermi level
-0.0772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_269_spg62

Decomposition

AcPSe

Computed at

2023-06-18 06:36:46.561805

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: agm005678257).

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 agm005678257
data_agm005678257
_cell_length_a     5.96214
_cell_length_b     6.09954
_cell_length_c     18.17406
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       660.92354
_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
  Ac1 Ac 0.25000 0.47987 0.14649 1.00000
  Ac2 Ac 0.75000 0.02013 0.64649 1.00000
  Ac3 Ac 0.25000 0.97987 0.35351 1.00000
  Ac4 Ac 0.75000 0.52013 0.85351 1.00000
  Ac5 Ac 0.25000 0.01828 0.86994 1.00000
  Ac6 Ac 0.75000 0.48172 0.36994 1.00000
  Ac7 Ac 0.25000 0.51828 0.63006 1.00000
  Ac8 Ac 0.75000 0.98172 0.13006 1.00000
  P1 P 0.05738 0.17658 0.49717 1.00000
  P2 P 0.94262 0.32342 0.99717 1.00000
  P3 P 0.44262 0.67658 0.00283 1.00000
  P4 P 0.55738 0.82342 0.50283 1.00000
  P5 P 0.94262 0.82342 0.50283 1.00000
  P6 P 0.05738 0.67658 0.00283 1.00000
  P7 P 0.55738 0.32342 0.99717 1.00000
  P8 P 0.44262 0.17658 0.49717 1.00000
  Se1 Se 0.25000 0.48393 0.32196 1.00000
  Se2 Se 0.75000 0.01607 0.82196 1.00000
  Se3 Se 0.25000 0.98393 0.17804 1.00000
  Se4 Se 0.75000 0.51607 0.67804 1.00000
  Se5 Se 0.25000 0.01589 0.69052 1.00000
  Se6 Se 0.75000 0.48411 0.19052 1.00000
  Se7 Se 0.25000 0.51589 0.80948 1.00000
  Se8 Se 0.75000 0.98411 0.30948 1.00000
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