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Sc3(PaC2)2

Alexandria ALEX

Alex-ID: agm005642453 · Space group: C2/m (#12)

Basic Information

Formula
Sc3(PaC2)2
Alex-ID
agm005642453
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.64
ų
Cell a
3.3825
Å
Cell b
5.7867
Å
Cell c
7.8113
Å
α angle
71.90
°
β angle
77.50
°
γ angle
73.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(PaC2)2
Sc
3.00 · 33.3%
Pa
2.00 · 22.2%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.4092
eV/atom
Corrected total energy
-78.5706
eV
Raw total energy
-78.5706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.6739
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Sc4C3 Sc2C PaC

Computed at

2023-06-26 19:50:16.726834

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: agm005642453).

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 agm005642453
data_agm005642453
_cell_length_a     3.38250
_cell_length_b     5.78669
_cell_length_c     7.81129
_cell_angle_alpha  71.89544
_cell_angle_beta   77.49563
_cell_angle_gamma  73.00633
_cell_volume       137.64415
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.21876 0.38879 0.17370 1.00000
  Sc3 Sc 0.78124 0.61121 0.82630 1.00000
  Pa1 Pa 0.58835 0.22154 0.60175 1.00000
  Pa2 Pa 0.41165 0.77846 0.39825 1.00000
  C1 C 0.81029 0.07113 0.30829 1.00000
  C2 C 0.18971 0.92887 0.69171 1.00000
  C3 C 0.40061 0.30869 0.89008 1.00000
  C4 C 0.59939 0.69131 0.10992 1.00000
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