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AcAlCl

Alexandria ALEX

Alex-ID: agm017019829 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcAlCl
Alex-ID
agm017019829
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.16
ų
Cell a
4.4700
Å
Cell b
4.4700
Å
Cell c
11.3429
Å
α angle
78.63
°
β angle
101.37
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAlCl
Ac
2.00 · 33.3%
Al
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-1.4861
eV/atom
Corrected total energy
-27.1322
eV
Raw total energy
-27.1322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1995
eV
DOS at Fermi level
2.9406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_38_spg166

Decomposition

Ac2Al2Cl AcAl2 AcCl3

Computed at

2025-01-02 03:49:27

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: agm017019829).

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 agm017019829
data_agm017019829
_cell_length_a     4.47002
_cell_length_b     4.47002
_cell_length_c     11.34293
_cell_angle_alpha  78.63056
_cell_angle_beta   101.36944
_cell_angle_gamma  119.98348
_cell_volume       191.15738
_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 0.43039 0.56961 0.79104 1.00000
  Ac2 Ac 0.56961 0.43039 0.20896 1.00000
  Al1 Al 0.83902 0.16098 0.01713 1.00000
  Al2 Al 0.16098 0.83902 0.98287 1.00000
  Cl1 Cl 0.71342 0.28658 0.64030 1.00000
  Cl2 Cl 0.28658 0.71342 0.35970 1.00000
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