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Ca2Al2I

Alexandria ALEX

Alex-ID: agm002952998 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2Al2I
Alex-ID
agm002952998
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
312.39
ų
Cell a
8.8523
Å
Cell b
8.8523
Å
Cell c
3.9864
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Al2I
I
2.00 · 20.0%
Ca
4.00 · 40.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4013
eV/atom
Formation energy
-0.2903
eV/atom
Corrected total energy
-28.9938
eV
Raw total energy
-28.9938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0730
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C2_207_spg127

Decomposition

Ca8Al3 CaAl2 CaI2

Computed at

2016-12-04 02:58:12

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: agm002952998).

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 agm002952998
data_agm002952998
_cell_length_a     8.85230
_cell_length_b     8.85230
_cell_length_c     3.98640
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.38764
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.31067 0.81067 0.00000 1.00000
  Ca2 Ca 0.81067 0.68933 0.00000 1.00000
  Ca3 Ca 0.68933 0.18933 0.00000 1.00000
  Ca4 Ca 0.18933 0.31067 0.00000 1.00000
  Al1 Al 0.09991 0.59991 0.50000 1.00000
  Al2 Al 0.59991 0.90009 0.50000 1.00000
  Al3 Al 0.90009 0.40009 0.50000 1.00000
  Al4 Al 0.40009 0.09991 0.50000 1.00000
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