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La(H2Os)4

Alexandria ALEX

Alex-ID: agm006569743 · Space group: C2/m (#12)

Basic Information

Formula
La(H2Os)4
Alex-ID
agm006569743
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.30
ų
Cell a
5.5754
Å
Cell b
5.5754
Å
Cell c
5.5550
Å
α angle
80.08
°
β angle
80.08
°
γ angle
60.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(H2Os)4
La
1.00 · 7.7%
H
8.00 · 61.5%
Os
4.00 · 30.8%

Energy & Stability

Energy above hull
0.3954
eV/atom
Formation energy
0.1073
eV/atom
Corrected total energy
-74.3699
eV
Raw total energy
-74.3699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_113_spg166

Decomposition

LaH5Os Os H2

Computed at

2024-02-29 17:44:18.735699

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: agm006569743).

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 agm006569743
data_agm006569743
_cell_length_a     5.57541
_cell_length_b     5.57541
_cell_length_c     5.55502
_cell_angle_alpha  80.07938
_cell_angle_beta   80.07938
_cell_angle_gamma  60.52253
_cell_volume       147.30485
_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
  H1 H 0.60203 0.08963 0.82188 1.00000
  H2 H 0.08963 0.60203 0.82188 1.00000
  H3 H 0.60385 0.60385 0.85615 1.00000
  H4 H 0.11567 0.11567 0.78599 1.00000
  H5 H 0.88433 0.88433 0.21401 1.00000
  H6 H 0.39615 0.39615 0.14385 1.00000
  H7 H 0.91037 0.39797 0.17812 1.00000
  H8 H 0.39797 0.91037 0.17812 1.00000
  Os1 Os 0.76573 0.23427 0.00000 1.00000
  Os2 Os 0.23427 0.76573 0.00000 1.00000
  Os3 Os 0.75081 0.75081 0.03238 1.00000
  Os4 Os 0.24919 0.24919 0.96762 1.00000
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