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LiEu2OsO6

Alexandria ALEX

Alex-ID: agm078738469 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
LiEu2OsO6
Alex-ID
agm078738469
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
247.28
ų
Cell a
5.5178
Å
Cell b
5.7546
Å
Cell c
9.5116
Å
α angle
90.00
°
β angle
125.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEu2OsO6
Li
2.00 · 10.0%
Eu
4.00 · 20.0%
Os
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5632
eV/atom
Corrected total energy
-178.1476
eV
Raw total energy
-169.7201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
36.3452
Total magnetisation
30.0422
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Eu3OsO7 Li5OsO6 LiOsO3 Os

Computed at

2025-01-09 17:35:05

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: agm078738469).

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 agm078738469
data_agm078738469
_cell_length_a     5.51782
_cell_length_b     5.75456
_cell_length_c     9.51157
_cell_angle_alpha  90.00000
_cell_angle_beta   125.03808
_cell_angle_gamma  90.00000
_cell_volume       247.28312
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Eu1 Eu 0.23574 0.43981 0.74794 1.00000
  Eu2 Eu 0.76426 0.56019 0.25206 1.00000
  Eu3 Eu 0.76426 0.93981 0.75206 1.00000
  Eu4 Eu 0.23574 0.06019 0.24794 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  O1 O 0.34734 0.02745 0.75919 1.00000
  O2 O 0.65266 0.97255 0.24081 1.00000
  O3 O 0.65266 0.52745 0.74081 1.00000
  O4 O 0.34734 0.47255 0.25919 1.00000
  O5 O 0.16947 0.31315 0.45733 1.00000
  O6 O 0.83053 0.68685 0.54267 1.00000
  O7 O 0.83053 0.81315 0.04267 1.00000
  O8 O 0.16947 0.18685 0.95733 1.00000
  O9 O 0.73135 0.21820 0.54846 1.00000
  O10 O 0.26865 0.78180 0.45154 1.00000
  O11 O 0.26865 0.71820 0.95154 1.00000
  O12 O 0.73135 0.28180 0.04846 1.00000
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