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La2SmAu4

Alexandria ALEX

Alex-ID: agm006014465 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2SmAu4
Alex-ID
agm006014465
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
192.78
ų
Cell a
5.4228
Å
Cell b
5.4228
Å
Cell c
7.5948
Å
α angle
110.92
°
β angle
110.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SmAu4
Au
4.00 · 57.1%
Sm
1.00 · 14.3%
La
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
-0.6818
eV/atom
Corrected total energy
-32.4601
eV
Raw total energy
-32.4601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5157
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_2702_spg139

Decomposition

SmAu2 La3Au4 SmAu

Computed at

2023-10-06 19:34:28

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: agm006014465).

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 agm006014465
data_agm006014465
_cell_length_a     5.42283
_cell_length_b     5.42283
_cell_length_c     7.59478
_cell_angle_alpha  110.91672
_cell_angle_beta   110.91672
_cell_angle_gamma  90.00000
_cell_volume       192.78403
_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
  Au1 Au 0.38519 0.88519 0.77039 1.00000
  Au2 Au 0.88519 0.38519 0.77039 1.00000
  Au3 Au 0.61481 0.11481 0.22961 1.00000
  Au4 Au 0.11481 0.61481 0.22961 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  La1 La 0.71565 0.71565 0.43130 1.00000
  La2 La 0.28435 0.28435 0.56870 1.00000
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