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Ac2La2FeSn2

Alexandria ALEX

Alex-ID: agm022939005 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2La2FeSn2
Alex-ID
agm022939005
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
231.10
ų
Cell a
5.0609
Å
Cell b
5.0609
Å
Cell c
9.7039
Å
α angle
74.92
°
β angle
105.08
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La2FeSn2
Ac
2.00 · 28.6%
La
2.00 · 28.6%
Fe
1.00 · 14.3%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.4471
eV/atom
Corrected total energy
-37.6697
eV
Raw total energy
-37.6697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.7946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Ac3La2Sn3 La5Sn3 Ac Fe

Computed at

2025-04-18 01:29:56

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: agm022939005).

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 agm022939005
data_agm022939005
_cell_length_a     5.06090
_cell_length_b     5.06090
_cell_length_c     9.70387
_cell_angle_alpha  74.91689
_cell_angle_beta   105.08311
_cell_angle_gamma  90.01121
_cell_volume       231.10375
_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
  Ac1 Ac 0.82629 0.17371 0.65172 1.00000
  Ac2 Ac 0.17371 0.82629 0.34828 1.00000
  La1 La 0.50000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.63610 0.36390 0.27329 1.00000
  Sn2 Sn 0.36390 0.63610 0.72671 1.00000
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