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PaAgSnSe4

Alexandria ALEX

Alex-ID: agm061713836 · Space group: Imma (#74)

Basic Information

Formula
PaAgSnSe4
Alex-ID
agm061713836
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
420.99
ų
Cell a
8.4499
Å
Cell b
8.4499
Å
Cell c
8.4499
Å
α angle
121.89
°
β angle
119.75
°
γ angle
88.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAgSnSe4
Pa
2.00 · 14.3%
Ag
2.00 · 14.3%
Sn
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.8024
eV/atom
Corrected total energy
-71.8634
eV
Raw total energy
-71.8634
eV

Electronic Structure

Indirect band gap
0.5573
eV
Direct band gap
0.6049
eV
DOS at Fermi level
-0.3582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_368_spg74

Decomposition

Ag2SnSe3 Pa2SnSe6 Ag SnSe

Computed at

2024-11-01 06:34:14.672355

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: agm061713836).

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 agm061713836
data_agm061713836
_cell_length_a     8.44992
_cell_length_b     8.44992
_cell_length_c     8.44992
_cell_angle_alpha  121.89420
_cell_angle_beta   119.75193
_cell_angle_gamma  88.59049
_cell_volume       420.98624
_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 0.00000 0.50000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.88486 0.13486 0.75000 1.00000
  Ag2 Ag 0.11514 0.86514 0.25000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.27245 0.27478 0.99766 1.00000
  Se2 Se 0.22288 0.72522 0.49766 1.00000
  Se3 Se 0.77712 0.27478 0.50234 1.00000
  Se4 Se 0.72755 0.72522 0.00234 1.00000
  Se5 Se 0.74757 0.26655 0.01897 1.00000
  Se6 Se 0.74757 0.72860 0.48103 1.00000
  Se7 Se 0.25243 0.27140 0.51897 1.00000
  Se8 Se 0.25243 0.73345 0.98103 1.00000
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