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Pr6CoIr2Br3

Alexandria ALEX

Alex-ID: agm004597409 · Space group: C2/m (#12)

Basic Information

Formula
Pr6CoIr2Br3
Alex-ID
agm004597409
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.08
ų
Cell a
7.1759
Å
Cell b
7.1759
Å
Cell c
8.2062
Å
α angle
98.36
°
β angle
98.36
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6CoIr2Br3
Pr
6.00 · 50.0%
Co
1.00 · 8.3%
Ir
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-0.9550
eV/atom
Corrected total energy
-70.0278
eV
Raw total energy
-70.0278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0328
eV
DOS at Fermi level
3.9139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pr7Ir3 Pr2Co2Br Pr2IrBr Pr3IrBr3

Computed at

2022-06-27 02:38:03.757755

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: agm004597409).

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 agm004597409
data_agm004597409
_cell_length_a     7.17589
_cell_length_b     7.17589
_cell_length_c     8.20619
_cell_angle_alpha  98.36134
_cell_angle_beta   98.36134
_cell_angle_gamma  120.01361
_cell_volume       350.07860
_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 0.93534 0.61081 0.80585 1.00000
  Pr2 Pr 0.74008 0.74008 0.19440 1.00000
  Pr3 Pr 0.06466 0.38919 0.19415 1.00000
  Pr4 Pr 0.61081 0.93534 0.80585 1.00000
  Pr5 Pr 0.25992 0.25992 0.80560 1.00000
  Pr6 Pr 0.38919 0.06466 0.19415 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.33325 0.66675 0.00000 1.00000
  Ir2 Ir 0.66675 0.33325 0.00000 1.00000
  Br1 Br 0.16506 0.83494 0.50000 1.00000
  Br2 Br 0.83494 0.16506 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
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