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Pa6HC8

Alexandria ALEX

Alex-ID: agm072998034 · Space group: P1 (#1)

Basic Information

Formula
Pa6HC8
Alex-ID
agm072998034
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
222.33
ų
Cell a
6.4588
Å
Cell b
6.3498
Å
Cell c
6.7664
Å
α angle
102.32
°
β angle
116.79
°
γ angle
104.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6HC8
Pa
6.00 · 40.0%
H
1.00 · 6.7%
C
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-0.3176
eV/atom
Corrected total energy
-138.7875
eV
Raw total energy
-138.7875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5032
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

H4C C PaC

Computed at

2024-10-06 11:29:00.249733

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: agm072998034).

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 agm072998034
data_agm072998034
_cell_length_a     6.45884
_cell_length_b     6.34980
_cell_length_c     6.76637
_cell_angle_alpha  102.31667
_cell_angle_beta   116.79337
_cell_angle_gamma  104.37610
_cell_volume       222.33382
_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
  Pa1 Pa 0.37283 0.50197 0.36945 1.00000
  Pa2 Pa 0.52631 0.00566 0.15063 1.00000
  Pa3 Pa 0.69231 0.45865 0.95539 1.00000
  Pa4 Pa 0.22062 0.93034 0.48156 1.00000
  Pa5 Pa 0.06190 0.43460 0.69057 1.00000
  Pa6 Pa 0.90417 0.97077 0.88587 1.00000
  H1 H 0.84960 0.70162 0.51990 1.00000
  C1 C 0.90861 0.30026 0.21210 1.00000
  C2 C 0.68377 0.12718 0.62900 1.00000
  C3 C 0.27271 0.14060 0.81971 1.00000
  C4 C 0.12741 0.72986 0.06787 1.00000
  C5 C 0.00960 0.15240 0.31749 1.00000
  C6 C 0.32717 0.30318 0.02908 1.00000
  C7 C 0.46772 0.70433 0.78297 1.00000
  C8 C 0.57730 0.27385 0.52580 1.00000
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