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LaCr2H8Os

Alexandria ALEX

Alex-ID: agm007200797 · Space group: P-1 (#2)

Basic Information

Formula
LaCr2H8Os
Alex-ID
agm007200797
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
102.17
ų
Cell a
4.4842
Å
Cell b
4.6806
Å
Cell c
6.0739
Å
α angle
69.36
°
β angle
69.28
°
γ angle
61.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCr2H8Os
La
1.00 · 8.3%
Cr
2.00 · 16.7%
H
8.00 · 66.7%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1989
eV/atom
Formation energy
-0.1472
eV/atom
Corrected total energy
-63.0886
eV
Raw total energy
-63.0886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0447
eV
DOS at Fermi level
4.4478
Total magnetisation
4.6585
μB

Additional Information

Prototype ID

ABC2D8_1035_spg1

Decomposition

CrH LaH5Os H2

Computed at

2024-01-28 12:35:31.831555

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: agm007200797).

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 agm007200797
data_agm007200797
_cell_length_a     4.48420
_cell_length_b     4.68057
_cell_length_c     6.07390
_cell_angle_alpha  69.36066
_cell_angle_beta   69.27579
_cell_angle_gamma  61.53516
_cell_volume       102.16639
_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 0.30275 0.30224 0.10714 1.00000
  Cr2 Cr 0.69725 0.69776 0.89286 1.00000
  H1 H 0.14400 0.30447 0.40213 1.00000
  H2 H 0.14450 0.98175 0.23929 1.00000
  H3 H 0.85600 0.69553 0.59787 1.00000
  H4 H 0.64725 0.07877 0.25315 1.00000
  H5 H 0.35275 0.92123 0.74685 1.00000
  H6 H 0.89513 0.64460 0.13350 1.00000
  H7 H 0.10487 0.35540 0.86650 1.00000
  H8 H 0.85550 0.01825 0.76071 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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