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PaAlCo5B2

Alexandria ALEX

Alex-ID: agm005170759 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PaAlCo5B2
Alex-ID
agm005170759
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
103.43
ų
Cell a
3.9224
Å
Cell b
3.9224
Å
Cell c
6.7227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAlCo5B2
Pa
1.00 · 11.1%
Al
1.00 · 11.1%
Co
5.00 · 55.6%
B
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2250
eV/atom
Formation energy
-0.2640
eV/atom
Corrected total energy
-64.5936
eV
Raw total energy
-64.5936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7961
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

PaCo3B2 Pa(Co2B)6 Pa2Co6B AlCo

Computed at

2023-01-21 01:56:43.437887

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: agm005170759).

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 agm005170759
data_agm005170759
_cell_length_a     3.92239
_cell_length_b     3.92239
_cell_length_c     6.72272
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       103.43022
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.21958 1.00000
  Co2 Co 0.50000 0.00000 0.21958 1.00000
  Co3 Co 0.00000 0.50000 0.78042 1.00000
  Co4 Co 0.50000 0.00000 0.78042 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
  B1 B 0.50000 0.50000 0.17723 1.00000
  B2 B 0.50000 0.50000 0.82277 1.00000
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