Navigation

HEAS Data Platform · Materials Science Database

CsAc2PaSe5

Alexandria ALEX

Alex-ID: agm005178269 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
CsAc2PaSe5
Alex-ID
agm005178269
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
320.77
ų
Cell a
5.4010
Å
Cell b
7.8896
Å
Cell c
8.9175
Å
α angle
116.25
°
β angle
107.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAc2PaSe5
Cs
1.00 · 11.1%
Ac
2.00 · 22.2%
Pa
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-1.6505
eV/atom
Corrected total energy
-50.8794
eV
Raw total energy
-50.8794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
6.2334
Total magnetisation
1.2100
μB

Additional Information

Prototype ID

ABC2D5_365_spg71

Decomposition

Ac2PaSe5 Pa5Se6 CsAcSe2 Ac2Se3

Computed at

2023-01-19 13:54:22.810083

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: agm005178269).

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 agm005178269
data_agm005178269
_cell_length_a     5.40103
_cell_length_b     7.88955
_cell_length_c     8.91753
_cell_angle_alpha  116.25470
_cell_angle_beta   107.62779
_cell_angle_gamma  90.00000
_cell_volume       320.77371
_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
  Cs1 Cs 0.00000 0.50000 0.00000 1.00000
  Ac1 Ac 0.20413 0.20413 0.40825 1.00000
  Ac2 Ac 0.79587 0.79587 0.59175 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.64713 0.91344 0.29426 1.00000
  Se2 Se 0.35287 0.08656 0.70574 1.00000
  Se3 Se 0.35287 0.61918 0.70574 1.00000
  Se4 Se 0.64713 0.38082 0.29426 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
Get direct link