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PrPaCoBr

Alexandria ALEX

Alex-ID: agm005216751 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrPaCoBr
Alex-ID
agm005216751
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
233.41
ų
Cell a
4.2188
Å
Cell b
4.2188
Å
Cell c
15.3373
Å
α angle
82.09
°
β angle
82.09
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPaCoBr
Pr
2.00 · 25.0%
Pa
2.00 · 25.0%
Co
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2269
eV/atom
Formation energy
-0.6341
eV/atom
Corrected total energy
-51.2312
eV
Raw total energy
-51.2312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
11.0152
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

Pr6CoBr10 PaCo Pr Pa

Computed at

2022-07-10 11:30:56.465751

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: agm005216751).

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 agm005216751
data_agm005216751
_cell_length_a     4.21883
_cell_length_b     4.21883
_cell_length_c     15.33725
_cell_angle_alpha  82.09475
_cell_angle_beta   82.09475
_cell_angle_gamma  60.00000
_cell_volume       233.40720
_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
  Pr1 Pr 0.58511 0.58511 0.24467 1.00000
  Pr2 Pr 0.41489 0.41489 0.75533 1.00000
  Pa1 Pa 0.80676 0.80676 0.57972 1.00000
  Pa2 Pa 0.19324 0.19324 0.42028 1.00000
  Co1 Co 0.13103 0.13103 0.60691 1.00000
  Co2 Co 0.86897 0.86897 0.39309 1.00000
  Br1 Br 0.70725 0.70725 0.87824 1.00000
  Br2 Br 0.29275 0.29275 0.12176 1.00000
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