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LaSmNi3Au4

Alexandria ALEX

Alex-ID: agm085778616 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
LaSmNi3Au4
Alex-ID
agm085778616
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
168.61
ų
Cell a
5.1353
Å
Cell b
5.1353
Å
Cell c
7.3829
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSmNi3Au4
La
1.00 · 11.1%
Sm
1.00 · 11.1%
Ni
3.00 · 33.3%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1844
eV/atom
Formation energy
-0.3649
eV/atom
Corrected total energy
-43.3964
eV
Raw total energy
-43.3964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_266_spg8

Decomposition

SmNi5 SmNi2Au LaAu3 La14Au51

Computed at

2025-02-23 05:19:51

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: agm085778616).

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 agm085778616
data_agm085778616
_cell_length_a     5.13528
_cell_length_b     5.13528
_cell_length_c     7.38289
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       168.61073
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.33333 0.66667 0.80865 1.00000
  Au2 Au 0.66667 0.33333 0.19135 1.00000
  Au3 Au 0.66667 0.33333 0.80865 1.00000
  Au4 Au 0.33333 0.66667 0.19135 1.00000
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