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PaSn3Se5

Alexandria ALEX

Alex-ID: agm072397799 · Space group: Cm (#8)

Basic Information

Formula
PaSn3Se5
Alex-ID
agm072397799
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
368.89
ų
Cell a
3.9965
Å
Cell b
9.4352
Å
Cell c
10.3375
Å
α angle
104.07
°
β angle
89.99
°
γ angle
102.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSn3Se5
Pa
1.00 · 11.1%
Sn
3.00 · 33.3%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.6848
eV/atom
Corrected total energy
-45.1232
eV
Raw total energy
-45.1232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
3.6333
Total magnetisation
1.0171
μB

Additional Information

Prototype ID

AB3C5_1226_spg1

Decomposition

SnSe Pa2SnSe6 Sn

Computed at

2024-09-24 21:48:05.005411

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: agm072397799).

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 agm072397799
data_agm072397799
_cell_length_a     3.99646
_cell_length_b     9.43516
_cell_length_c     10.33755
_cell_angle_alpha  104.07151
_cell_angle_beta   89.99180
_cell_angle_gamma  102.29336
_cell_volume       368.88581
_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 0.16011 0.09850 0.11142 1.00000
  Sn1 Sn 0.80095 0.37847 0.93479 1.00000
  Sn2 Sn 0.50383 0.78769 0.24811 1.00000
  Sn3 Sn 0.65532 0.08757 0.61170 1.00000
  Se1 Se 0.25813 0.29193 0.67453 1.00000
  Se2 Se 0.64544 0.06924 0.90818 1.00000
  Se3 Se 0.66249 0.10328 0.31102 1.00000
  Se4 Se 0.31537 0.40683 0.13723 1.00000
  Se5 Se 0.99823 0.77644 0.06290 1.00000
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