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Sc3PaC2

Alexandria ALEX

Alex-ID: agm005692040 · Space group: C2/m (#12)

Basic Information

Formula
Sc3PaC2
Alex-ID
agm005692040
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.15
ų
Cell a
3.3353
Å
Cell b
7.8339
Å
Cell c
8.6384
Å
α angle
85.08
°
β angle
78.87
°
γ angle
77.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3PaC2
Sc
6.00 · 50.0%
Pa
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-0.3818
eV/atom
Corrected total energy
-98.4641
eV
Raw total energy
-98.4641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
15.8965
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

AB2C3_986_spg12

Decomposition

Pa6C5 Sc2C Pa

Computed at

2023-08-07 09:05:00.139139

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: agm005692040).

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 agm005692040
data_agm005692040
_cell_length_a     3.33533
_cell_length_b     7.83393
_cell_length_c     8.63840
_cell_angle_alpha  85.08049
_cell_angle_beta   78.86902
_cell_angle_gamma  77.70898
_cell_volume       216.15353
_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 0.05464 0.08417 0.80655 1.00000
  Sc2 Sc 0.94536 0.91583 0.19345 1.00000
  Sc3 Sc 0.69273 0.66830 0.94624 1.00000
  Sc4 Sc 0.30727 0.33170 0.05376 1.00000
  Sc5 Sc 0.79928 0.83973 0.56171 1.00000
  Sc6 Sc 0.20072 0.16027 0.43829 1.00000
  Pa1 Pa 0.44762 0.43762 0.66714 1.00000
  Pa2 Pa 0.55238 0.56238 0.33286 1.00000
  C1 C 0.87665 0.37924 0.86745 1.00000
  C2 C 0.12335 0.62076 0.13255 1.00000
  C3 C 0.62343 0.12679 0.62635 1.00000
  C4 C 0.37657 0.87321 0.37365 1.00000
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