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Ca8AcAl4

Alexandria ALEX

Alex-ID: agm097614417 · Space group: P1 (#1)

Basic Information

Formula
Ca8AcAl4
Alex-ID
agm097614417
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
434.80
ų
Cell a
3.7465
Å
Cell b
10.6339
Å
Cell c
11.5699
Å
α angle
72.61
°
β angle
98.61
°
γ angle
91.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8AcAl4
Ca
8.00 · 61.5%
Ac
1.00 · 7.7%
Al
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
-0.0728
eV/atom
Corrected total energy
-36.0540
eV
Raw total energy
-36.0540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1664_spg8

Decomposition

Ca8Al3 AcAl2 Ca

Computed at

2025-06-02 04:47:11

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: agm097614417).

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 agm097614417
data_agm097614417
_cell_length_a     3.74647
_cell_length_b     10.63387
_cell_length_c     11.56993
_cell_angle_alpha  72.60743
_cell_angle_beta   98.61102
_cell_angle_gamma  91.36530
_cell_volume       434.79994
_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
  Ca1 Ca 0.98350 0.33806 0.00471 1.00000
  Ca2 Ca 0.59095 0.63236 0.35655 1.00000
  Ca3 Ca 0.71866 0.57923 0.68105 1.00000
  Ca4 Ca 0.75275 0.92974 0.66730 1.00000
  Ca5 Ca 0.56865 0.98259 0.26249 1.00000
  Ca6 Ca 0.57482 0.30514 0.30569 1.00000
  Ca7 Ca 0.14920 0.28392 0.60333 1.00000
  Ca8 Ca 0.40748 0.68326 0.94983 1.00000
  Ac1 Ac 0.43447 0.04296 0.93038 1.00000
  Al1 Al 0.99893 0.80594 0.12541 1.00000
  Al2 Al 0.00708 0.53995 0.16877 1.00000
  Al3 Al 0.15994 0.80447 0.49279 1.00000
  Al4 Al 0.15356 0.07237 0.45169 1.00000
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