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La2Fe7B3

Alexandria ALEX

Alex-ID: agm024804874 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
La2Fe7B3
Alex-ID
agm024804874
Elements
3
Sites
24
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
305.04
ų
Cell a
5.2128
Å
Cell b
5.2128
Å
Cell c
12.9623
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Fe7B3
La
4.00 · 16.7%
Fe
14.00 · 58.3%
B
6.00 · 25.0%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.1574
eV/atom
Corrected total energy
-182.0289
eV
Raw total energy
-182.0289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.3023
Total magnetisation
9.8245
μB

Additional Information

Prototype ID

A2B3C7_14_spg191

Decomposition

La(FeB)4 La4Fe Fe

Computed at

2024-11-14 03:14:01.255844

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: agm024804874).

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 agm024804874
data_agm024804874
_cell_length_a     5.21278
_cell_length_b     5.21278
_cell_length_c     12.96226
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       305.03539
_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 0.00000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.26459 1.00000
  La3 La 0.00000 0.00000 0.73541 1.00000
  La4 La 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.33333 0.66667 0.00000 1.00000
  Fe2 Fe 0.66667 0.33333 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.38698 1.00000
  Fe4 Fe 0.00000 0.50000 0.38698 1.00000
  Fe5 Fe 0.50000 0.50000 0.38698 1.00000
  Fe6 Fe 0.50000 0.00000 0.61302 1.00000
  Fe7 Fe 0.50000 0.50000 0.61302 1.00000
  Fe8 Fe 0.00000 0.50000 0.61302 1.00000
  Fe9 Fe 0.50000 0.00000 0.15784 1.00000
  Fe10 Fe 0.00000 0.50000 0.15784 1.00000
  Fe11 Fe 0.50000 0.50000 0.15784 1.00000
  Fe12 Fe 0.50000 0.00000 0.84216 1.00000
  Fe13 Fe 0.50000 0.50000 0.84216 1.00000
  Fe14 Fe 0.00000 0.50000 0.84216 1.00000
  B1 B 0.33333 0.66667 0.27169 1.00000
  B2 B 0.66667 0.33333 0.27169 1.00000
  B3 B 0.66667 0.33333 0.72831 1.00000
  B4 B 0.33333 0.66667 0.72831 1.00000
  B5 B 0.33333 0.66667 0.50000 1.00000
  B6 B 0.66667 0.33333 0.50000 1.00000
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