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CaAl4

Alexandria ALEX

Alex-ID: agm002134151 · Space group: I4/mmm (#139)

Basic Information

Formula
CaAl4
Alex-ID
agm002134151
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.15
ų
Cell a
4.3447
Å
Cell b
4.3447
Å
Cell c
6.4118
Å
α angle
70.13
°
β angle
70.13
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl4
Ca
1.00 · 20.0%
Al
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.1906
eV/atom
Corrected total energy
-17.9375
eV
Raw total energy
-17.9375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0449
eV
DOS at Fermi level
0.7243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

CaAl2 Al

Computed at

2018-05-22 02:54:52

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: agm002134151).

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 agm002134151
data_agm002134151
_cell_length_a     4.34465
_cell_length_b     4.34466
_cell_length_c     6.41175
_cell_angle_alpha  70.13068
_cell_angle_beta   70.13069
_cell_angle_gamma  89.93250
_cell_volume       106.14961
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.38476 0.38476 0.22779 1.00000
  Al2 Al 0.61524 0.61524 0.77221 1.00000
  Al3 Al 0.25171 0.74829 0.50000 1.00000
  Al4 Al 0.74829 0.25171 0.50000 1.00000
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