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Ac2H5C2

Alexandria ALEX

Alex-ID: agm007138256 · Space group: Imm2 (#44)

Basic Information

Formula
Ac2H5C2
Alex-ID
agm007138256
Elements
3
Sites
18
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
259.06
ų
Cell a
11.2268
Å
Cell b
11.2268
Å
Cell c
11.2268
Å
α angle
159.13
°
β angle
149.03
°
γ angle
37.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2H5C2
Ac
4.00 · 22.2%
H
10.00 · 55.6%
C
4.00 · 22.2%

Energy & Stability

Energy above hull
0.4310
eV/atom
Formation energy
-0.0822
eV/atom
Corrected total energy
-87.2065
eV
Raw total energy
-87.2065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.6679
Total magnetisation
1.2384
μB

Additional Information

Prototype ID

A2B2C5_1474_spg44

Decomposition

Ac4H9 AcH3 C

Computed at

2024-01-27 19:42:55.106472

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: agm007138256).

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 agm007138256
data_agm007138256
_cell_length_a     11.22679
_cell_length_b     11.22679
_cell_length_c     11.22679
_cell_angle_alpha  159.13083
_cell_angle_beta   149.03039
_cell_angle_gamma  37.64252
_cell_volume       259.05582
_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 0.43478 0.90705 0.52773 1.00000
  Ac2 Ac 0.30958 0.70978 0.59980 1.00000
  Ac3 Ac 0.89002 0.29022 0.59980 1.00000
  Ac4 Ac 0.62068 0.09295 0.52773 1.00000
  H1 H 0.87535 0.90125 0.40268 1.00000
  H2 H 0.50144 0.09875 0.97410 1.00000
  H3 H 0.87535 0.47266 0.97410 1.00000
  H4 H 0.50144 0.52734 0.40268 1.00000
  H5 H 0.28357 0.45996 0.82361 1.00000
  H6 H 0.09916 0.04312 0.05604 1.00000
  H7 H 0.01293 0.95688 0.05604 1.00000
  H8 H 0.36366 0.54004 0.82361 1.00000
  H9 H 0.85118 0.77445 0.62563 1.00000
  H10 H 0.85118 0.22555 0.07673 1.00000
  C1 C 0.36927 0.31080 0.05847 1.00000
  C2 C 0.74767 0.68920 0.05847 1.00000
  C3 C 0.45032 0.50000 0.95032 1.00000
  C4 C 0.95406 0.00000 0.95406 1.00000
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