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H3C

Alexandria ALEX

Alex-ID: agm071298859 · Space group: P1 (#1)

Basic Information

Formula
H3C
Alex-ID
agm071298859
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
178.26
ų
Cell a
4.3565
Å
Cell b
5.5462
Å
Cell c
8.8706
Å
α angle
63.51
°
β angle
68.43
°
γ angle
78.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3C
H
12.00 · 75.0%
C
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2042
eV/atom
Formation energy
-0.1480
eV/atom
Corrected total energy
-78.1410
eV
Raw total energy
-78.1410
eV

Electronic Structure

Indirect band gap
4.6503
eV
Direct band gap
4.6591
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5163_spg1

Decomposition

H4C C

Computed at

2024-08-13 17:15:00.504621

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: agm071298859).

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 agm071298859
data_agm071298859
_cell_length_a     4.35646
_cell_length_b     5.54622
_cell_length_c     8.87055
_cell_angle_alpha  63.51470
_cell_angle_beta   68.42737
_cell_angle_gamma  78.65556
_cell_volume       178.25925
_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
  H1 H 0.37496 0.47998 0.57963 1.00000
  H2 H 0.25589 0.07018 0.41360 1.00000
  H3 H 0.82279 0.65850 0.10641 1.00000
  H4 H 0.58904 0.91325 0.71186 1.00000
  H5 H 0.99733 0.54255 0.37127 1.00000
  H6 H 0.72516 0.19199 0.95785 1.00000
  H7 H 0.64296 0.78606 0.77797 1.00000
  H8 H 0.33604 0.54734 0.64198 1.00000
  H9 H 0.31302 0.68076 0.16609 1.00000
  H10 H 0.12192 0.42265 0.04757 1.00000
  H11 H 0.82684 0.04286 0.33986 1.00000
  H12 H 0.77493 0.19751 0.86580 1.00000
  C1 C 0.71507 0.24243 0.27985 1.00000
  C2 C 0.38437 0.25790 0.32164 1.00000
  C3 C 0.95313 0.46533 0.16171 1.00000
  C4 C 0.16653 0.50066 0.25689 1.00000
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