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PrTh5C6

Alexandria ALEX

Alex-ID: agm006126147 · Space group: C2/m (#12)

Basic Information

Formula
PrTh5C6
Alex-ID
agm006126147
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.22
ų
Cell a
6.5470
Å
Cell b
6.5470
Å
Cell c
6.5489
Å
α angle
99.61
°
β angle
99.61
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTh5C6
Pr
1.00 · 8.3%
C
6.00 · 50.0%
Th
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.2015
eV/atom
Corrected total energy
-99.6568
eV
Raw total energy
-99.6568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Th2C3 Pr2C3 Th6C5

Computed at

2023-08-21 00:39:11.080640

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: agm006126147).

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 agm006126147
data_agm006126147
_cell_length_a     6.54696
_cell_length_b     6.54696
_cell_length_c     6.54889
_cell_angle_alpha  99.60564
_cell_angle_beta   99.60565
_cell_angle_gamma  119.97704
_cell_volume       229.22210
_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
  C1 C 0.42888 0.08488 0.25521 1.00000
  C2 C 0.91512 0.57112 0.74479 1.00000
  C3 C 0.25905 0.25905 0.74505 1.00000
  C4 C 0.74095 0.74095 0.25495 1.00000
  C5 C 0.08488 0.42888 0.25521 1.00000
  C6 C 0.57112 0.91512 0.74479 1.00000
  Th1 Th 0.83346 0.16654 0.50000 1.00000
  Th2 Th 0.66710 0.33290 1.00000 1.00000
  Th3 Th 0.50000 0.50000 0.50000 1.00000
  Th4 Th 0.33290 0.66710 0.00000 1.00000
  Th5 Th 0.16654 0.83346 0.50000 1.00000
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