Navigation

HEAS Data Platform · Materials Science Database

ScPaCrSe6

Alexandria ALEX

Alex-ID: agm005101351 · Space group: P312 (#149)

Basic Information

Formula
ScPaCrSe6
Alex-ID
agm005101351
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
229.54
ų
Cell a
6.0238
Å
Cell b
6.6333
Å
Cell c
6.6333
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScPaCrSe6
Sc
1.00 · 11.1%
Pa
1.00 · 11.1%
Cr
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1844
eV/atom
Formation energy
-0.9608
eV/atom
Corrected total energy
-55.0448
eV
Raw total energy
-55.0448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0546
eV
DOS at Fermi level
4.4307
Total magnetisation
2.0873
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

ScPaSe4 CrSe2

Computed at

2022-08-10 01:08:09.198760

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: agm005101351).

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 agm005101351
data_agm005101351
_cell_length_a     6.02378
_cell_length_b     6.63332
_cell_length_c     6.63332
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.54160
_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 0.66667 0.33333 1.00000
  Pa1 Pa 0.00000 0.33333 0.66667 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.74211 0.69145 0.68609 1.00000
  Se2 Se 0.74211 0.31391 0.00536 1.00000
  Se3 Se 0.74211 0.99464 0.30855 1.00000
  Se4 Se 0.25789 0.31391 0.30855 1.00000
  Se5 Se 0.25789 0.69145 0.00536 1.00000
  Se6 Se 0.25789 0.99464 0.68609 1.00000
Get direct link