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Pr3(CBr)2

Alexandria ALEX

Alex-ID: agm003304511 · Space group: P-1 (#2)

Basic Information

Formula
Pr3(CBr)2
Alex-ID
agm003304511
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
183.08
ų
Cell a
3.7623
Å
Cell b
6.4751
Å
Cell c
7.8328
Å
α angle
99.44
°
β angle
92.22
°
γ angle
102.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(CBr)2
Pr
3.00 · 42.9%
C
2.00 · 28.6%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3267
eV/atom
Formation energy
-0.6278
eV/atom
Corrected total energy
-40.5402
eV
Raw total energy
-40.5401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4049
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C3_29_spg12

Decomposition

Pr4C2Br5 Pr2CBr Pr2C2Br

Computed at

2022-01-23 05:36:00.825174

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: agm003304511).

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 agm003304511
data_agm003304511
_cell_length_a     3.76226
_cell_length_b     6.47507
_cell_length_c     7.83281
_cell_angle_alpha  99.44382
_cell_angle_beta   92.22282
_cell_angle_gamma  102.68278
_cell_volume       183.07960
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.79226 0.55491 0.20891 1.00000
  Pr3 Pr 0.20774 0.44509 0.79109 1.00000
  C1 C 0.64181 0.27785 0.94337 1.00000
  C2 C 0.35819 0.72215 0.05663 1.00000
  Br1 Br 0.83122 0.75917 0.62361 1.00000
  Br2 Br 0.16878 0.24083 0.37639 1.00000
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