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SrLaFe2

Alexandria ALEX

Alex-ID: agm002829209 · Space group: I4_1/amd (#141)

Basic Information

Formula
SrLaFe2
Alex-ID
agm002829209
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
199.67
ų
Cell a
4.8997
Å
Cell b
4.8997
Å
Cell c
9.0099
Å
α angle
74.22
°
β angle
74.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLaFe2
Sr
2.00 · 25.0%
Fe
4.00 · 50.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8352
eV/atom
Formation energy
0.8302
eV/atom
Corrected total energy
-40.4433
eV
Raw total energy
-40.4432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
13.4112
Total magnetisation
0.0040
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

La4Fe Sr Fe

Computed at

2017-01-21 12:16:41

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: agm002829209).

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 agm002829209
data_agm002829209
_cell_length_a     4.89968
_cell_length_b     4.89968
_cell_length_c     9.00990
_cell_angle_alpha  74.22233
_cell_angle_beta   74.22233
_cell_angle_gamma  90.00000
_cell_volume       199.66846
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.87521 0.12500 0.25000 1.00000
  Fe2 Fe 0.87479 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.12479 0.75000 1.00000
  Fe4 Fe 0.87500 0.12521 0.75000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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