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Li(PmOs)2

Alexandria ALEX

Alex-ID: agm033372007 · Space group: Immm (#71)

Basic Information

Formula
Li(PmOs)2
Alex-ID
agm033372007
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
106.93
ų
Cell a
5.6986
Å
Cell b
5.6986
Å
Cell c
5.6986
Å
α angle
132.01
°
β angle
127.12
°
γ angle
74.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(PmOs)2
Li
1.00 · 20.0%
Pm
2.00 · 40.0%
Os
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.0694
eV/atom
Corrected total energy
-34.2214
eV
Raw total energy
-34.2214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_441_spg12

Decomposition

LiPm2Os Li PmOs2

Computed at

2025-04-16 02:17:55

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: agm033372007).

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 agm033372007
data_agm033372007
_cell_length_a     5.69864
_cell_length_b     5.69864
_cell_length_c     5.69864
_cell_angle_alpha  132.00789
_cell_angle_beta   127.11895
_cell_angle_gamma  74.17472
_cell_volume       106.92755
_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 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.80796 0.30796 0.50000 1.00000
  Pm2 Pm 0.19204 0.69204 0.50000 1.00000
  Os1 Os 0.24724 0.00000 0.24724 1.00000
  Os2 Os 0.75276 0.00000 0.75276 1.00000
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