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LaSi(HAu)2

Alexandria ALEX

Alex-ID: agm006853005 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
LaSi(HAu)2
Alex-ID
agm006853005
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
186.58
ų
Cell a
4.3132
Å
Cell b
6.0410
Å
Cell c
7.1642
Å
α angle
88.24
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSi(HAu)2
La
2.00 · 16.7%
Si
2.00 · 16.7%
H
4.00 · 33.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-0.4529
eV/atom
Corrected total energy
-52.2041
eV
Raw total energy
-52.2041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.3737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_145_spg127

Decomposition

La14Au51 LaH3 SiH20 La(SiAu)2

Computed at

2024-03-26 03:08:47.544085

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: agm006853005).

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 agm006853005
data_agm006853005
_cell_length_a     4.31316
_cell_length_b     6.04104
_cell_length_c     7.16418
_cell_angle_alpha  88.23548
_cell_angle_beta   90.00803
_cell_angle_gamma  89.99877
_cell_volume       186.58116
_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 0.25002 0.38662 0.25004 1.00000
  La2 La 0.74998 0.61338 0.74996 1.00000
  Si1 Si 0.25001 0.15436 0.73181 1.00000
  Si2 Si 0.74999 0.84564 0.26819 1.00000
  H1 H 0.24997 0.61185 0.94441 1.00000
  H2 H 0.25000 0.42319 0.71812 1.00000
  H3 H 0.75003 0.38815 0.05559 1.00000
  H4 H 0.75000 0.57681 0.28188 1.00000
  Au1 Au 0.25000 0.84343 0.47672 1.00000
  Au2 Au 0.25001 0.87160 0.06286 1.00000
  Au3 Au 0.74999 0.12840 0.93714 1.00000
  Au4 Au 0.75000 0.15657 0.52328 1.00000
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