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PaIn2Se3

Alexandria ALEX

Alex-ID: agm005756936 · Space group: C2/m (#12)

Basic Information

Formula
PaIn2Se3
Alex-ID
agm005756936
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.86
ų
Cell a
7.3566
Å
Cell b
7.3566
Å
Cell c
7.9991
Å
α angle
98.47
°
β angle
98.47
°
γ angle
118.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaIn2Se3
Pa
2.00 · 16.7%
In
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.7987
eV/atom
Corrected total energy
-60.6034
eV
Raw total energy
-60.6034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
10.9999
Total magnetisation
2.0268
μB

Additional Information

Prototype ID

AB2C3_417_spg8

Decomposition

InSe PaSe2 In

Computed at

2023-08-24 21:19:42.290302

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: agm005756936).

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 agm005756936
data_agm005756936
_cell_length_a     7.35660
_cell_length_b     7.35658
_cell_length_c     7.99906
_cell_angle_alpha  98.47200
_cell_angle_beta   98.47250
_cell_angle_gamma  118.35896
_cell_volume       364.86119
_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 0.00428 0.99572 1.00000 1.00000
  Pa2 Pa 0.66237 0.33763 1.00000 1.00000
  In1 In 0.83336 0.16664 0.50000 1.00000
  In2 In 0.33333 0.66667 0.00000 1.00000
  In3 In 0.18151 0.81848 0.50000 1.00000
  In4 In 0.48518 0.51483 0.50000 1.00000
  Se1 Se 0.63645 0.96979 0.79803 1.00000
  Se2 Se 0.03021 0.36355 0.20197 1.00000
  Se3 Se 0.88246 0.58960 0.77532 1.00000
  Se4 Se 0.25626 0.21579 0.77531 1.00000
  Se5 Se 0.41040 0.11755 0.22469 1.00000
  Se6 Se 0.78421 0.74374 0.22469 1.00000
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