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Pr3CCl3

Alexandria ALEX

Alex-ID: agm003545205 · Space group: C2/m (#12)

Basic Information

Formula
Pr3CCl3
Alex-ID
agm003545205
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.84
ų
Cell a
8.1832
Å
Cell b
8.1832
Å
Cell c
8.2464
Å
α angle
108.95
°
β angle
108.95
°
γ angle
116.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3CCl3
Pr
6.00 · 42.9%
C
2.00 · 14.3%
Cl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3033
eV/atom
Formation energy
-1.4497
eV/atom
Corrected total energy
-74.9706
eV
Raw total energy
-74.9706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
5.3950
Total magnetisation
1.6177
μB

Additional Information

Prototype ID

AB3C3_328_spg12

Decomposition

Pr3CCl3

Computed at

2022-03-23 10:10:52.953820

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: agm003545205).

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 agm003545205
data_agm003545205
_cell_length_a     8.18322
_cell_length_b     8.18322
_cell_length_c     8.24643
_cell_angle_alpha  108.94503
_cell_angle_beta   108.94503
_cell_angle_gamma  116.21579
_cell_volume       390.83895
_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 0.03686 0.03686 0.24112 1.00000
  Pr2 Pr 0.71434 0.44155 0.76644 1.00000
  Pr3 Pr 0.44155 0.71434 0.76644 1.00000
  Pr4 Pr 0.28566 0.55845 0.23356 1.00000
  Pr5 Pr 0.55845 0.28566 0.23356 1.00000
  Pr6 Pr 0.96314 0.96314 0.75888 1.00000
  C1 C 0.76988 0.76988 0.87471 1.00000
  C2 C 0.23012 0.23012 0.12529 1.00000
  Cl1 Cl 0.69336 0.69336 0.28228 1.00000
  Cl2 Cl 0.19519 0.80481 0.50000 1.00000
  Cl3 Cl 0.80481 0.19519 0.50000 1.00000
  Cl4 Cl 0.22987 0.77013 0.00000 1.00000
  Cl5 Cl 0.77013 0.22987 0.00000 1.00000
  Cl6 Cl 0.30664 0.30664 0.71772 1.00000
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