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PaBeCoSi2

Alexandria ALEX

Alex-ID: agm005019356 · Space group: I-4m2 (#119)

Basic Information

Formula
PaBeCoSi2
Alex-ID
agm005019356
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
72.66
ų
Cell a
3.9157
Å
Cell b
3.9157
Å
Cell c
5.4887
Å
α angle
110.90
°
β angle
110.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaBeCoSi2
Pa
1.00 · 20.0%
Be
1.00 · 20.0%
Co
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.5991
eV/atom
Corrected total energy
-34.1904
eV
Raw total energy
-34.1904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6405
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2_49_spg119

Decomposition

PaBe13 PaCoSi2 CoSi2

Computed at

2022-07-03 23:03:53.473219

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: agm005019356).

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 agm005019356
data_agm005019356
_cell_length_a     3.91569
_cell_length_b     3.91569
_cell_length_c     5.48871
_cell_angle_alpha  110.89793
_cell_angle_beta   110.89793
_cell_angle_gamma  90.00000
_cell_volume       72.66365
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.62656 0.62656 0.25313 1.00000
  Si2 Si 0.37344 0.37344 0.74687 1.00000
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