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Ac4H8Cl

Alexandria ALEX

Alex-ID: agm098044760 · Space group: Pm (#6)

Basic Information

Formula
Ac4H8Cl
Alex-ID
agm098044760
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
232.05
ų
Cell a
4.1688
Å
Cell b
7.8168
Å
Cell c
8.8604
Å
α angle
126.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4H8Cl
Ac
4.00 · 30.8%
H
8.00 · 61.5%
Cl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-0.7820
eV/atom
Corrected total energy
-53.7715
eV
Raw total energy
-53.7715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1169_spg1

Decomposition

AcH2Cl AcH2

Computed at

2025-06-16 01:02:45

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: agm098044760).

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 agm098044760
data_agm098044760
_cell_length_a     4.16876
_cell_length_b     7.81681
_cell_length_c     8.86037
_cell_angle_alpha  126.51368
_cell_angle_beta   90.00094
_cell_angle_gamma  90.00103
_cell_volume       232.05459
_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 0.26927 0.90999 0.94441 1.00000
  Ac2 Ac 0.26922 0.94032 0.47463 1.00000
  Ac3 Ac 0.76921 0.48429 0.99282 1.00000
  Ac4 Ac 0.76921 0.44328 0.52001 1.00000
  H1 H 0.26921 0.19238 0.37645 1.00000
  H2 H 0.26925 0.18527 0.84103 1.00000
  H3 H 0.76921 0.74234 0.34659 1.00000
  H4 H 0.76926 0.70213 0.86515 1.00000
  H5 H 0.26925 0.54711 0.19877 1.00000
  H6 H 0.76921 0.20183 0.61639 1.00000
  H7 H 0.26920 0.74122 0.10160 1.00000
  H8 H 0.26921 0.68388 0.59771 1.00000
  Cl1 Cl 0.76930 0.22598 0.12445 1.00000
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