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AcH7C2

Alexandria ALEX

Alex-ID: agm006200409 · Space group: Cm (#8)

Basic Information

Formula
AcH7C2
Alex-ID
agm006200409
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
139.61
ų
Cell a
9.2441
Å
Cell b
9.4802
Å
Cell c
12.5820
Å
α angle
32.29
°
β angle
54.83
°
γ angle
25.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcH7C2
H
7.00 · 70.0%
Ac
1.00 · 10.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4614
eV/atom
Formation energy
0.0123
eV/atom
Corrected total energy
-45.1116
eV
Raw total energy
-45.1116
eV

Electronic Structure

Indirect band gap
0.5816
eV
Direct band gap
0.5816
eV
DOS at Fermi level
-0.0366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1602_spg8

Decomposition

H4C AcH3 C

Computed at

2023-10-27 17:44:57

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: agm006200409).

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 agm006200409
data_agm006200409
_cell_length_a     9.24414
_cell_length_b     9.48016
_cell_length_c     12.58198
_cell_angle_alpha  32.29180
_cell_angle_beta   54.82622
_cell_angle_gamma  25.19160
_cell_volume       139.61485
_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 0.25134 0.49013 0.51186 1.00000
  H2 H 0.42514 0.84593 0.15402 1.00000
  H3 H 0.41272 0.96148 0.03852 1.00000
  H4 H 0.67439 0.25297 0.74122 1.00000
  H5 H 0.84264 0.63038 0.37111 1.00000
  H6 H 0.26282 0.35425 0.64799 1.00000
  H7 H 0.59947 0.22493 0.76948 1.00000
  Ac1 Ac 0.12355 0.93366 0.06826 1.00000
  C1 C 0.98228 0.30993 0.69195 1.00000
  C2 C 0.92565 0.49634 0.50558 1.00000
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