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Ac(PaSe3)2

Alexandria ALEX

Alex-ID: agm005663290 · Space group: C2/c (#15)

Basic Information

Formula
Ac(PaSe3)2
Alex-ID
agm005663290
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
567.39
ų
Cell a
7.4837
Å
Cell b
9.2741
Å
Cell c
9.2741
Å
α angle
77.29
°
β angle
70.46
°
γ angle
70.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(PaSe3)2
Ac
2.00 · 11.1%
Pa
4.00 · 22.2%
Se
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-1.5016
eV/atom
Corrected total energy
-115.1268
eV
Raw total energy
-115.1268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
15.3069
Total magnetisation
2.1446
μB

Additional Information

Prototype ID

AB2C6_3_spg15

Decomposition

Ac2PaSe5 Pa2Se5 PaSe2

Computed at

2023-07-09 13:03:08.677302

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: agm005663290).

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 agm005663290
data_agm005663290
_cell_length_a     7.48371
_cell_length_b     9.27407
_cell_length_c     9.27407
_cell_angle_alpha  77.28595
_cell_angle_beta   70.45955
_cell_angle_gamma  70.45954
_cell_volume       567.39454
_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 0.32594 0.67406 1.00000
  Ac2 Ac 0.75000 0.67406 0.32594 1.00000
  Pa1 Pa 0.91811 0.84225 0.68530 1.00000
  Pa2 Pa 0.58189 0.31470 0.15775 1.00000
  Pa3 Pa 0.08189 0.15775 0.31470 1.00000
  Pa4 Pa 0.41811 0.68530 0.84225 1.00000
  Se1 Se 0.32549 0.66932 0.57678 1.00000
  Se2 Se 0.17451 0.42322 0.33068 1.00000
  Se3 Se 0.67451 0.33068 0.42322 1.00000
  Se4 Se 0.82549 0.57678 0.66932 1.00000
  Se5 Se 0.96820 0.89257 0.36510 1.00000
  Se6 Se 0.53180 0.63490 0.10743 1.00000
  Se7 Se 0.03180 0.10743 0.63490 1.00000
  Se8 Se 0.46820 0.36510 0.89257 1.00000
  Se9 Se 0.00719 0.75777 0.97120 1.00000
  Se10 Se 0.49281 0.02880 0.24223 1.00000
  Se11 Se 0.99281 0.24223 0.02880 1.00000
  Se12 Se 0.50719 0.97120 0.75777 1.00000
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