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CaAl5Fe2

Alexandria ALEX

Alex-ID: agm002249085 · Space group: Immm (#71)

Basic Information

Formula
CaAl5Fe2
Alex-ID
agm002249085
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.38
ų
Cell a
3.8356
Å
Cell b
6.4107
Å
Cell c
6.4107
Å
α angle
69.34
°
β angle
72.58
°
γ angle
72.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl5Fe2
Ca
1.00 · 12.5%
Fe
2.00 · 25.0%
Al
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
-0.2099
eV/atom
Corrected total energy
-39.3340
eV
Raw total energy
-39.3340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
5.1443
Total magnetisation
1.9615
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Ca(Al2Fe)4 CaAl2

Computed at

2018-09-16 15:56:13

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: agm002249085).

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 agm002249085
data_agm002249085
_cell_length_a     3.83564
_cell_length_b     6.41065
_cell_length_c     6.41065
_cell_angle_alpha  69.34434
_cell_angle_beta   72.58414
_cell_angle_gamma  72.58414
_cell_volume       137.38348
_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
  Fe1 Fe 0.76248 0.73737 0.73737 1.00000
  Fe2 Fe 0.23752 0.26263 0.26263 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.66076 0.53021 0.14845 1.00000
  Al3 Al 0.33924 0.46979 0.85155 1.00000
  Al4 Al 0.33924 0.85155 0.46979 1.00000
  Al5 Al 0.66076 0.14845 0.53021 1.00000
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