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La7Fe3

Alexandria ALEX

Alex-ID: agm007804936 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
La7Fe3
Alex-ID
agm007804936
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
544.34
ų
Cell a
9.8521
Å
Cell b
9.8521
Å
Cell c
6.4757
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Fe3
La
14.00 · 70.0%
Fe
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
0.1066
eV/atom
Corrected total energy
-117.6287
eV
Raw total energy
-117.6287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.4613
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B7_58_spg194

Decomposition

La4Fe Fe

Computed at

2024-03-12 04:46:56.579888

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: agm007804936).

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 agm007804936
data_agm007804936
_cell_length_a     9.85209
_cell_length_b     9.85209
_cell_length_c     6.47568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       544.34239
_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 0.33333 0.66667 0.82674 1.00000
  La2 La 0.66667 0.33333 0.32674 1.00000
  La3 La 0.12624 0.25248 0.08009 1.00000
  La4 La 0.74752 0.87376 0.08009 1.00000
  La5 La 0.12624 0.87376 0.08009 1.00000
  La6 La 0.87376 0.74752 0.58009 1.00000
  La7 La 0.25248 0.12624 0.58009 1.00000
  La8 La 0.87376 0.12624 0.58009 1.00000
  La9 La 0.53914 0.07829 0.89500 1.00000
  La10 La 0.92171 0.46086 0.89500 1.00000
  La11 La 0.53914 0.46086 0.89500 1.00000
  La12 La 0.46086 0.92171 0.39500 1.00000
  La13 La 0.07829 0.53914 0.39500 1.00000
  La14 La 0.46086 0.53914 0.39500 1.00000
  Fe1 Fe 0.81728 0.63455 0.11332 1.00000
  Fe2 Fe 0.36545 0.18272 0.11332 1.00000
  Fe3 Fe 0.81728 0.18272 0.11332 1.00000
  Fe4 Fe 0.18272 0.36545 0.61332 1.00000
  Fe5 Fe 0.63455 0.81728 0.61332 1.00000
  Fe6 Fe 0.18272 0.81728 0.61332 1.00000
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