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PaCo5B

Alexandria ALEX

Alex-ID: agm005802941 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PaCo5B
Alex-ID
agm005802941
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
84.05
ų
Cell a
3.6554
Å
Cell b
3.6555
Å
Cell c
6.2898
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCo5B
Pa
1.00 · 14.3%
Co
5.00 · 71.4%
B
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2596
eV/atom
Formation energy
-0.0897
eV/atom
Corrected total energy
-52.4227
eV
Raw total energy
-52.4227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
7.9247
Total magnetisation
3.4562
μB

Additional Information

Prototype ID

ABC5_277_spg123

Decomposition

Pa(Co2B)6 Pa2Co6B Co

Computed at

2023-07-13 19:25:39.807786

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: agm005802941).

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 agm005802941
data_agm005802941
_cell_length_a     3.65541
_cell_length_b     3.65550
_cell_length_c     6.28985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       84.04718
_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 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.81548 1.00000
  Co2 Co 0.00000 0.50000 0.18452 1.00000
  Co3 Co 0.50000 0.00000 0.81549 1.00000
  Co4 Co 0.50000 0.00000 0.18451 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
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