Navigation

HEAS Data Platform · Materials Science Database

Ca8Al4Fe

Alexandria ALEX

Alex-ID: agm098019159 · Space group: Pm (#6)

Basic Information

Formula
Ca8Al4Fe
Alex-ID
agm098019159
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
390.33
ų
Cell a
4.0909
Å
Cell b
10.6218
Å
Cell c
10.0795
Å
α angle
63.02
°
β angle
89.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Al4Fe
Ca
8.00 · 61.5%
Al
4.00 · 30.8%
Fe
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1870
eV/atom
Formation energy
0.0028
eV/atom
Corrected total energy
-39.4243
eV
Raw total energy
-39.4243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
12.2777
Total magnetisation
1.6776
μB

Additional Information

Prototype ID

AB4C8_1756_spg8

Decomposition

Ca8Al3 AlFe

Computed at

2025-06-02 04:02:23

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: agm098019159).

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 agm098019159
data_agm098019159
_cell_length_a     4.09094
_cell_length_b     10.62177
_cell_length_c     10.07946
_cell_angle_alpha  63.02401
_cell_angle_beta   89.99230
_cell_angle_gamma  90.00963
_cell_volume       390.32909
_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 0.30784 0.17121 0.16801 1.00000
  Ca2 Ca 0.30794 0.61434 0.14344 1.00000
  Ca3 Ca 0.30752 0.71057 0.66851 1.00000
  Ca4 Ca 0.30769 0.12833 0.69132 1.00000
  Ca5 Ca 0.80768 0.80322 0.31417 1.00000
  Ca6 Ca 0.80754 0.33748 0.37434 1.00000
  Ca7 Ca 0.80664 0.39439 0.75301 1.00000
  Ca8 Ca 0.80784 0.84041 0.87122 1.00000
  Al1 Al 0.80803 0.07040 0.98050 1.00000
  Al2 Al 0.80826 0.48425 0.00309 1.00000
  Al3 Al 0.30715 0.51289 0.48694 1.00000
  Al4 Al 0.80794 0.99715 0.50687 1.00000
  Fe1 Fe 0.30793 0.93536 0.03859 1.00000
Get direct link