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Pm6C8F

Alexandria ALEX

Alex-ID: agm072962446 · Space group: P-1 (#2)

Basic Information

Formula
Pm6C8F
Alex-ID
agm072962446
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
254.56
ų
Cell a
6.6112
Å
Cell b
7.0337
Å
Cell c
6.9412
Å
α angle
107.85
°
β angle
108.56
°
γ angle
109.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6C8F
Pm
6.00 · 40.0%
C
8.00 · 53.3%
F
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-0.5107
eV/atom
Corrected total energy
-111.3754
eV
Raw total energy
-111.3754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_189_spg2

Decomposition

Pm2CF2 Pm2C3

Computed at

2024-10-05 13:18:13.712585

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: agm072962446).

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 agm072962446
data_agm072962446
_cell_length_a     6.61117
_cell_length_b     7.03368
_cell_length_c     6.94116
_cell_angle_alpha  107.84904
_cell_angle_beta   108.56005
_cell_angle_gamma  109.93064
_cell_volume       254.56361
_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
  Pm1 Pm 0.25018 0.80594 0.19269 1.00000
  Pm2 Pm 0.43882 0.36739 0.18265 1.00000
  Pm3 Pm 0.04385 0.80386 0.61760 1.00000
  Pm4 Pm 0.74982 0.19406 0.80731 1.00000
  Pm5 Pm 0.56118 0.63261 0.81735 1.00000
  Pm6 Pm 0.95615 0.19614 0.38240 1.00000
  C1 C 0.89098 0.46384 0.23160 1.00000
  C2 C 0.10902 0.53616 0.76840 1.00000
  C3 C 0.59028 0.75889 0.51590 1.00000
  C4 C 0.31333 0.11413 0.57272 1.00000
  C5 C 0.81659 0.57272 0.12152 1.00000
  C6 C 0.40972 0.24111 0.48410 1.00000
  C7 C 0.68667 0.88587 0.42728 1.00000
  C8 C 0.18341 0.42728 0.87848 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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