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Sc2PaSe4

Alexandria ALEX

Alex-ID: agm094976282 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Sc2PaSe4
Alex-ID
agm094976282
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
171.45
ų
Cell a
6.7357
Å
Cell b
3.8738
Å
Cell c
6.8897
Å
α angle
90.00
°
β angle
107.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2PaSe4
Sc
2.00 · 28.6%
Pa
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-1.5722
eV/atom
Corrected total energy
-47.1299
eV
Raw total energy
-47.1299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
5.6585
Total magnetisation
1.1663
μB

Additional Information

Prototype ID

AB2C4_358_spg121

Decomposition

Sc3Se4 Pa2Se3 Pa5Se6

Computed at

2025-04-19 03:58:26

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: agm094976282).

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 agm094976282
data_agm094976282
_cell_length_a     6.73570
_cell_length_b     3.87380
_cell_length_c     6.88972
_cell_angle_alpha  90.00000
_cell_angle_beta   107.49852
_cell_angle_gamma  90.00000
_cell_volume       171.45294
_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
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.26751 0.50000 0.25862 1.00000
  Se2 Se 0.73249 0.50000 0.74138 1.00000
  Se3 Se 0.24708 0.00000 0.73669 1.00000
  Se4 Se 0.75292 0.00000 0.26331 1.00000
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