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Ca4Al5

Alexandria ALEX

Alex-ID: agm005502549 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca4Al5
Alex-ID
agm005502549
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.74
ų
Cell a
7.4999
Å
Cell b
7.4999
Å
Cell c
7.4999
Å
α angle
95.19
°
β angle
95.19
°
γ angle
145.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Al5
Ca
4.00 · 44.4%
Al
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1958
eV/atom
Formation energy
-0.0890
eV/atom
Corrected total energy
-27.5371
eV
Raw total energy
-27.5371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_62_spg139

Decomposition

Ca8Al3 CaAl2

Computed at

2023-03-19 11:41:38.723748

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: agm005502549).

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 agm005502549
data_agm005502549
_cell_length_a     7.49993
_cell_length_b     7.49993
_cell_length_c     7.49993
_cell_angle_alpha  95.18637
_cell_angle_beta   95.18637
_cell_angle_gamma  145.00567
_cell_volume       230.74229
_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 0.30474 0.00000 0.30474 1.00000
  Ca2 Ca 0.69526 0.00000 0.69526 1.00000
  Ca3 Ca 0.00000 0.69526 0.69526 1.00000
  Ca4 Ca 0.00000 0.30474 0.30474 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.36022 0.63978 0.00000 1.00000
  Al3 Al 0.63978 0.36022 0.00000 1.00000
  Al4 Al 0.63978 0.63978 0.27957 1.00000
  Al5 Al 0.36022 0.36022 0.72043 1.00000
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