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LaAl4Fe9C

Alexandria ALEX

Alex-ID: agm022597697 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
LaAl4Fe9C
Alex-ID
agm022597697
Elements
4
Sites
30
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
403.39
ų
Cell a
8.2644
Å
Cell b
8.2644
Å
Cell c
8.2644
Å
α angle
119.28
°
β angle
119.28
°
γ angle
91.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAl4Fe9C
La
2.00 · 6.7%
Al
8.00 · 26.7%
Fe
18.00 · 60.0%
C
2.00 · 6.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2895
eV/atom
Corrected total energy
-219.2790
eV
Raw total energy
-219.2790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
22.9820
Total magnetisation
29.3030
μB

Additional Information

Prototype ID

ABC4D9_3_spg140

Decomposition

LaAl4Fe9C

Computed at

2024-09-13 11:12:39.958202

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: agm022597697).

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 agm022597697
data_agm022597697
_cell_length_a     8.26444
_cell_length_b     8.26444
_cell_length_c     8.26444
_cell_angle_alpha  119.27789
_cell_angle_beta   119.27789
_cell_angle_gamma  91.25535
_cell_volume       403.39126
_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
  La1 La 0.25000 0.25000 0.00000 1.00000
  La2 La 0.75000 0.75000 0.00000 1.00000
  Al1 Al 0.56315 0.06315 0.86667 1.00000
  Al2 Al 0.43685 0.93685 0.13333 1.00000
  Al3 Al 0.19647 0.69647 0.13333 1.00000
  Al4 Al 0.69647 0.56315 0.50000 1.00000
  Al5 Al 0.93685 0.80353 0.50000 1.00000
  Al6 Al 0.80353 0.30353 0.86667 1.00000
  Al7 Al 0.30353 0.43685 0.50000 1.00000
  Al8 Al 0.06315 0.19647 0.50000 1.00000
  Fe1 Fe 0.56356 0.71297 0.27653 1.00000
  Fe2 Fe 0.43644 0.28703 0.72347 1.00000
  Fe3 Fe 0.28703 0.56356 0.85059 1.00000
  Fe4 Fe 0.93644 0.21297 0.14941 1.00000
  Fe5 Fe 0.71297 0.43644 0.14941 1.00000
  Fe6 Fe 0.06356 0.78703 0.85059 1.00000
  Fe7 Fe 0.21297 0.06356 0.27653 1.00000
  Fe8 Fe 0.78703 0.93644 0.72347 1.00000
  Fe9 Fe 0.93263 0.43263 0.71489 1.00000
  Fe10 Fe 0.06737 0.56737 0.28511 1.00000
  Fe11 Fe 0.71773 0.21773 0.28511 1.00000
  Fe12 Fe 0.21773 0.93263 0.50000 1.00000
  Fe13 Fe 0.56737 0.28227 0.50000 1.00000
  Fe14 Fe 0.28227 0.78227 0.71489 1.00000
  Fe15 Fe 0.78227 0.06737 0.50000 1.00000
  Fe16 Fe 0.43263 0.71773 0.50000 1.00000
  Fe17 Fe 0.50000 0.00000 0.50000 1.00000
  Fe18 Fe 0.00000 0.50000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.00000 1.00000
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