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LaCr2H8Au

Alexandria ALEX

Alex-ID: agm007571981 · Space group: C2/m (#12)

Basic Information

Formula
LaCr2H8Au
Alex-ID
agm007571981
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.80
ų
Cell a
4.6494
Å
Cell b
4.6494
Å
Cell c
6.6110
Å
α angle
71.92
°
β angle
71.92
°
γ angle
53.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCr2H8Au
La
1.00 · 8.3%
Cr
2.00 · 16.7%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1774
eV/atom
Formation energy
-0.0992
eV/atom
Corrected total energy
-54.5598
eV
Raw total energy
-54.5598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
3.4027
Total magnetisation
4.1433
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

La(CrH4)2 CrH La14Au51 H6Au

Computed at

2024-02-08 03:56:25

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: agm007571981).

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 agm007571981
data_agm007571981
_cell_length_a     4.64938
_cell_length_b     4.64938
_cell_length_c     6.61100
_cell_angle_alpha  71.92096
_cell_angle_beta   71.92096
_cell_angle_gamma  53.56113
_cell_volume       107.79888
_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 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.27034 0.27034 0.14786 1.00000
  Cr2 Cr 0.72966 0.72966 0.85214 1.00000
  H1 H 0.92619 0.92619 0.67535 1.00000
  H2 H 0.71397 0.71397 0.12218 1.00000
  H3 H 0.07381 0.07381 0.32465 1.00000
  H4 H 0.28603 0.28603 0.87782 1.00000
  H5 H 0.51974 0.06608 0.33974 1.00000
  H6 H 0.48026 0.93392 0.66026 1.00000
  H7 H 0.06608 0.51974 0.33974 1.00000
  H8 H 0.93392 0.48026 0.66026 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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