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Pr8H3C4N

Alexandria ALEX

Alex-ID: agm006748824 · Space group: R-3m (#166)

Basic Information

Formula
Pr8H3C4N
Alex-ID
agm006748824
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
303.14
ų
Cell a
7.5266
Å
Cell b
7.5266
Å
Cell c
7.5266
Å
α angle
60.24
°
β angle
60.24
°
γ angle
60.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8H3C4N
Pr
8.00 · 50.0%
H
3.00 · 18.8%
C
4.00 · 25.0%
N
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.3831
eV/atom
Corrected total energy
-98.9687
eV
Raw total energy
-98.9686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pr2HC2 Pr6HN5 PrH2 Pr

Computed at

2024-05-11 12:31:22.200687

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: agm006748824).

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 agm006748824
data_agm006748824
_cell_length_a     7.52662
_cell_length_b     7.52662
_cell_length_c     7.52662
_cell_angle_alpha  60.24091
_cell_angle_beta   60.24091
_cell_angle_gamma  60.24091
_cell_volume       303.14249
_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 0.75158 0.23483 0.75158 1.00000
  Pr2 Pr 0.75158 0.75158 0.23483 1.00000
  Pr3 Pr 0.75689 0.75689 0.75689 1.00000
  Pr4 Pr 0.23483 0.75158 0.75158 1.00000
  Pr5 Pr 0.76517 0.24842 0.24842 1.00000
  Pr6 Pr 0.24311 0.24311 0.24311 1.00000
  Pr7 Pr 0.24842 0.24842 0.76517 1.00000
  Pr8 Pr 0.24842 0.76517 0.24842 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  C4 C 0.00000 0.50000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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