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Ac2H5C2

Alexandria ALEX

Alex-ID: agm007286607 · Space group: C2/m (#12)

Basic Information

Formula
Ac2H5C2
Alex-ID
agm007286607
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.44
ų
Cell a
4.0647
Å
Cell b
4.0647
Å
Cell c
9.7998
Å
α angle
90.66
°
β angle
90.66
°
γ angle
67.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2H5C2
Ac
2.00 · 22.2%
H
5.00 · 55.6%
C
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3840
eV/atom
Formation energy
-0.1292
eV/atom
Corrected total energy
-44.0262
eV
Raw total energy
-44.0262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1208
eV
DOS at Fermi level
1.1345
Total magnetisation
1.0286
μB

Additional Information

Prototype ID

A2B2C5_1253_spg12

Decomposition

Ac4H9 AcH3 C

Computed at

2024-02-09 00:34:08

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: agm007286607).

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 agm007286607
data_agm007286607
_cell_length_a     4.06470
_cell_length_b     4.06470
_cell_length_c     9.79979
_cell_angle_alpha  90.66157
_cell_angle_beta   90.66157
_cell_angle_gamma  67.37548
_cell_volume       149.43624
_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
  Ac1 Ac 0.70288 0.70288 0.81727 1.00000
  Ac2 Ac 0.29712 0.29712 0.18273 1.00000
  H1 H 0.79511 0.79511 0.34267 1.00000
  H2 H 0.20489 0.20489 0.65733 1.00000
  H3 H 0.45197 0.45197 0.61369 1.00000
  H4 H 0.54803 0.54803 0.38631 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  C1 C 0.35624 0.35624 0.70644 1.00000
  C2 C 0.64376 0.64376 0.29356 1.00000
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