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Pr3CoBr3

Alexandria ALEX

Alex-ID: agm005917536 · Space group: P2_1/m (#11)

Basic Information

Formula
Pr3CoBr3
Alex-ID
agm005917536
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
447.75
ų
Cell a
4.1175
Å
Cell b
9.0426
Å
Cell c
12.0433
Å
α angle
93.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3CoBr3
Pr
6.00 · 42.9%
Co
2.00 · 14.3%
Br
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-1.1615
eV/atom
Corrected total energy
-69.2490
eV
Raw total energy
-69.2490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.9116
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB3C3_108_spg11

Decomposition

Pr3CoBr3

Computed at

2023-08-04 21:15:03.809665

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: agm005917536).

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 agm005917536
data_agm005917536
_cell_length_a     4.11750
_cell_length_b     9.04260
_cell_length_c     12.04331
_cell_angle_alpha  93.09451
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.75365
_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 0.25000 0.32212 0.62412 1.00000
  Pr2 Pr 0.75000 0.67788 0.37588 1.00000
  Pr3 Pr 0.25000 0.90232 0.61093 1.00000
  Pr4 Pr 0.75000 0.09768 0.38907 1.00000
  Pr5 Pr 0.25000 0.87760 0.15738 1.00000
  Pr6 Pr 0.75000 0.12240 0.84262 1.00000
  Co1 Co 0.25000 0.88249 0.37588 1.00000
  Co2 Co 0.75000 0.11751 0.62412 1.00000
  Br1 Br 0.25000 0.38720 0.37171 1.00000
  Br2 Br 0.75000 0.61280 0.62829 1.00000
  Br3 Br 0.25000 0.87695 0.88344 1.00000
  Br4 Br 0.75000 0.12305 0.11656 1.00000
  Br5 Br 0.25000 0.36885 0.87720 1.00000
  Br6 Br 0.75000 0.63115 0.12280 1.00000
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