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Ac8H2C3

Alexandria ALEX

Alex-ID: agm006407150 · Space group: C2/m (#12)

Basic Information

Formula
Ac8H2C3
Alex-ID
agm006407150
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.66
ų
Cell a
8.1841
Å
Cell b
8.1841
Å
Cell c
6.9316
Å
α angle
73.92
°
β angle
73.92
°
γ angle
57.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8H2C3
Ac
8.00 · 61.5%
H
2.00 · 15.4%
C
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1513
eV/atom
Formation energy
-0.0335
eV/atom
Corrected total energy
-67.4535
eV
Raw total energy
-67.4535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
12.4270
Total magnetisation
1.4568
μB

Additional Information

Prototype ID

A2B3C8_280_spg12

Decomposition

AcHC Ac AcC2

Computed at

2024-02-26 18:28:43

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: agm006407150).

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 agm006407150
data_agm006407150
_cell_length_a     8.18408
_cell_length_b     8.18408
_cell_length_c     6.93157
_cell_angle_alpha  73.91686
_cell_angle_beta   73.91686
_cell_angle_gamma  57.53948
_cell_volume       371.65555
_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 0.38735 0.38735 0.73597 1.00000
  Ac2 Ac 0.61265 0.61265 0.26403 1.00000
  Ac3 Ac 0.88260 0.88260 0.74418 1.00000
  Ac4 Ac 0.11740 0.11740 0.25582 1.00000
  Ac5 Ac 0.86676 0.35785 0.75488 1.00000
  Ac6 Ac 0.35785 0.86676 0.75488 1.00000
  Ac7 Ac 0.64215 0.13324 0.24512 1.00000
  Ac8 Ac 0.13324 0.64215 0.24512 1.00000
  H1 H 0.68931 0.68931 0.87857 1.00000
  H2 H 0.31069 0.31069 0.12143 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.24697 0.75303 0.50000 1.00000
  C3 C 0.75303 0.24697 0.50000 1.00000
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