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Ac2H5C2

Alexandria ALEX

Alex-ID: agm007299765 · Space group: Cm (#8)

Basic Information

Formula
Ac2H5C2
Alex-ID
agm007299765
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
137.04
ų
Cell a
3.9669
Å
Cell b
5.3469
Å
Cell c
7.4532
Å
α angle
83.07
°
β angle
75.61
°
γ angle
112.71
°

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
0.4620
eV/atom
Formation energy
-0.0512
eV/atom
Corrected total energy
-43.3243
eV
Raw total energy
-43.3243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_657_spg2

Decomposition

Ac4H9 AcH3 C

Computed at

2024-02-09 02:18:27

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: agm007299765).

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 agm007299765
data_agm007299765
_cell_length_a     3.96690
_cell_length_b     5.34687
_cell_length_c     7.45320
_cell_angle_alpha  83.06670
_cell_angle_beta   75.61362
_cell_angle_gamma  112.70913
_cell_volume       137.04347
_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 0.57453 0.23404 0.19502 1.00000
  Ac2 Ac 0.59342 0.83806 0.76601 1.00000
  H1 H 0.15009 0.76974 0.12238 1.00000
  H2 H 0.09831 0.36723 0.70951 1.00000
  H3 H 0.64849 0.35867 0.72103 1.00000
  H4 H 0.19807 0.64212 0.34699 1.00000
  H5 H 0.61324 0.77237 0.13267 1.00000
  C1 C 0.83719 0.36840 0.81487 1.00000
  C2 C 0.28667 0.64936 0.19152 1.00000
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