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LaFeC

Alexandria ALEX

Alex-ID: agm017184778 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
LaFeC
Alex-ID
agm017184778
Elements
3
Sites
6
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
109.94
ų
Cell a
3.3237
Å
Cell b
3.6769
Å
Cell c
8.9959
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaFeC
La
2.00 · 33.3%
Fe
2.00 · 33.3%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
-0.0805
eV/atom
Corrected total energy
-45.7108
eV
Raw total energy
-45.7108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
6.6874
Total magnetisation
-0.4854
μB

Additional Information

Prototype ID

ABC_7447_spg71

Decomposition

La7Fe4C9 La4Fe La(FeC)2

Computed at

2024-11-07 01:08:04.580442

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: agm017184778).

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 agm017184778
data_agm017184778
_cell_length_a     3.32373
_cell_length_b     3.67686
_cell_length_c     8.99589
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       109.93798
_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 0.50000 0.00000 0.79991 1.00000
  La2 La 0.00000 0.50000 0.20009 1.00000
  Fe1 Fe 0.50000 0.00000 0.47578 1.00000
  Fe2 Fe 0.00000 0.50000 0.52422 1.00000
  C1 C 0.00000 0.00000 0.58975 1.00000
  C2 C 0.50000 0.50000 0.41025 1.00000
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