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ScPaBiC

Alexandria ALEX

Alex-ID: agm005209712 · Space group: P4/nmm (#129)

Basic Information

Formula
ScPaBiC
Alex-ID
agm005209712
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
178.78
ų
Cell a
4.4642
Å
Cell b
4.4642
Å
Cell c
8.9709
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScPaBiC
Sc
2.00 · 25.0%
Pa
2.00 · 25.0%
Bi
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1515
eV/atom
Formation energy
-0.4089
eV/atom
Corrected total energy
-61.1411
eV
Raw total energy
-61.1411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.6119
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

ABCD_85_spg129

Decomposition

ScBi PaC

Computed at

2022-08-07 12:54:13.562800

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: agm005209712).

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 agm005209712
data_agm005209712
_cell_length_a     4.46416
_cell_length_b     4.46416
_cell_length_c     8.97092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.77915
_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 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.50000 0.00000 0.81823 1.00000
  Pa2 Pa 0.00000 0.50000 0.18177 1.00000
  Bi1 Bi 0.00000 0.50000 0.80265 1.00000
  Bi2 Bi 0.50000 0.00000 0.19735 1.00000
  C1 C 0.00000 0.50000 0.41918 1.00000
  C2 C 0.50000 0.00000 0.58082 1.00000
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