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AcHCl2

Alexandria ALEX

Alex-ID: agm005677226 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
AcHCl2
Alex-ID
agm005677226
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
196.83
ų
Cell a
4.2833
Å
Cell b
7.0311
Å
Cell c
6.9392
Å
α angle
109.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHCl2
Ac
2.00 · 25.0%
H
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-2.1553
eV/atom
Corrected total energy
-36.9544
eV
Raw total energy
-36.9544
eV

Electronic Structure

Indirect band gap
4.1826
eV
Direct band gap
4.2095
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_476_spg11

Decomposition

AcHCl2

Computed at

2023-07-10 01:39:41.404881

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: agm005677226).

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 agm005677226
data_agm005677226
_cell_length_a     4.28334
_cell_length_b     7.03110
_cell_length_c     6.93923
_cell_angle_alpha  109.63672
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.83177
_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 0.75000 0.84246 0.66213 1.00000
  Ac2 Ac 0.25000 0.15754 0.33787 1.00000
  H1 H 0.75000 0.97832 0.37665 1.00000
  H2 H 0.25000 0.02168 0.62335 1.00000
  Cl1 Cl 0.75000 0.20891 0.05222 1.00000
  Cl2 Cl 0.25000 0.79109 0.94778 1.00000
  Cl3 Cl 0.75000 0.39200 0.63162 1.00000
  Cl4 Cl 0.25000 0.60800 0.36838 1.00000
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