Navigation

HEAS Data Platform · Materials Science Database

Pa4Sb3C2

Alexandria ALEX

Alex-ID: agm003339628 · Space group: C2/c (#15)

Basic Information

Formula
Pa4Sb3C2
Alex-ID
agm003339628
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
442.91
ų
Cell a
6.4717
Å
Cell b
8.4373
Å
Cell c
8.4373
Å
α angle
74.10
°
β angle
88.71
°
γ angle
88.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4Sb3C2
Pa
8.00 · 44.4%
Sb
6.00 · 33.3%
C
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.4304
eV/atom
Corrected total energy
-145.3671
eV
Raw total energy
-145.3671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
24.4018
Total magnetisation
1.7348
μB

Additional Information

Prototype ID

A2B3C4_151_spg15

Decomposition

Pa5Sb3C PaSb2 PaC

Computed at

2022-01-27 01:26:44.416195

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: agm003339628).

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 agm003339628
data_agm003339628
_cell_length_a     6.47169
_cell_length_b     8.43734
_cell_length_c     8.43734
_cell_angle_alpha  74.09796
_cell_angle_beta   88.71463
_cell_angle_gamma  88.71463
_cell_volume       442.90526
_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
  Pa1 Pa 0.47479 0.94162 0.31110 1.00000
  Pa2 Pa 0.02521 0.68890 0.05838 1.00000
  Pa3 Pa 0.52521 0.05838 0.68890 1.00000
  Pa4 Pa 0.97479 0.31110 0.94162 1.00000
  Pa5 Pa 0.07753 0.25826 0.39936 1.00000
  Pa6 Pa 0.42247 0.60064 0.74174 1.00000
  Pa7 Pa 0.92247 0.74174 0.60064 1.00000
  Pa8 Pa 0.57753 0.39936 0.25826 1.00000
  Sb1 Sb 0.96999 0.98038 0.23913 1.00000
  Sb2 Sb 0.53001 0.76087 0.01962 1.00000
  Sb3 Sb 0.03001 0.01962 0.76087 1.00000
  Sb4 Sb 0.46999 0.23913 0.98038 1.00000
  Sb5 Sb 0.25000 0.59728 0.40272 1.00000
  Sb6 Sb 0.75000 0.40272 0.59728 1.00000
  C1 C 0.41703 0.16245 0.41940 1.00000
  C2 C 0.08297 0.58060 0.83755 1.00000
  C3 C 0.58297 0.83755 0.58060 1.00000
  C4 C 0.91703 0.41940 0.16245 1.00000
Get direct link