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ScPa2Se3

Alexandria ALEX

Alex-ID: agm005756788 · Space group: C2/m (#12)

Basic Information

Formula
ScPa2Se3
Alex-ID
agm005756788
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.45
ų
Cell a
6.7546
Å
Cell b
6.7546
Å
Cell c
7.2588
Å
α angle
98.95
°
β angle
98.95
°
γ angle
120.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScPa2Se3
Sc
2.00 · 16.7%
Pa
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-1.3128
eV/atom
Corrected total energy
-87.3546
eV
Raw total energy
-87.3546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
16.0451
Total magnetisation
0.1104
μB

Additional Information

Prototype ID

AB2C3_1210_spg12

Decomposition

Sc5Se6 PaSe Pa

Computed at

2023-08-24 20:48:29.784054

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: agm005756788).

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 agm005756788
data_agm005756788
_cell_length_a     6.75457
_cell_length_b     6.75457
_cell_length_c     7.25882
_cell_angle_alpha  98.94673
_cell_angle_beta   98.94676
_cell_angle_gamma  120.35366
_cell_volume       271.44906
_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 0.00125 0.99876 1.00000 1.00000
  Sc2 Sc 0.66541 0.33459 1.00000 1.00000
  Pa1 Pa 0.83335 0.16665 0.50000 1.00000
  Pa2 Pa 0.33333 0.66667 0.00000 1.00000
  Pa3 Pa 0.17135 0.82865 0.50000 1.00000
  Pa4 Pa 0.49533 0.50467 0.50000 1.00000
  Se1 Se 0.60249 0.93584 0.76994 1.00000
  Se2 Se 0.06416 0.39750 0.23006 1.00000
  Se3 Se 0.90984 0.58793 0.76364 1.00000
  Se4 Se 0.25459 0.24316 0.76364 1.00000
  Se5 Se 0.41207 0.09016 0.23636 1.00000
  Se6 Se 0.75684 0.74541 0.23636 1.00000
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