Navigation

HEAS Data Platform · Materials Science Database

Li2(PmBi)5

Alexandria ALEX

Alex-ID: agm003374411 · Space group: C2/m (#12)

Basic Information

Formula
Li2(PmBi)5
Alex-ID
agm003374411
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.94
ų
Cell a
4.5035
Å
Cell b
7.8591
Å
Cell c
12.5523
Å
α angle
114.13
°
β angle
90.00
°
γ angle
106.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(PmBi)5
Li
2.00 · 16.7%
Pm
5.00 · 41.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
-0.6714
eV/atom
Corrected total energy
-55.0420
eV
Raw total energy
-55.0420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
5.8361
Total magnetisation
1.2975
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

LiPmBi PmBi

Computed at

2022-02-08 19:20:06.692358

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: agm003374411).

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 agm003374411
data_agm003374411
_cell_length_a     4.50345
_cell_length_b     7.85905
_cell_length_c     12.55233
_cell_angle_alpha  114.13169
_cell_angle_beta   90.00000
_cell_angle_gamma  106.64935
_cell_volume       384.93876
_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 0.07155 0.14311 0.78743 1.00000
  Li2 Li 0.92845 0.85689 0.21257 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.65628 0.31255 0.02289 1.00000
  Pm3 Pm 0.71587 0.43173 0.33852 1.00000
  Pm4 Pm 0.28413 0.56827 0.66148 1.00000
  Pm5 Pm 0.34372 0.68745 0.97711 1.00000
  Bi1 Bi 0.10504 0.21009 0.41337 1.00000
  Bi2 Bi 0.69248 0.38496 0.78312 1.00000
  Bi3 Bi 0.30752 0.61504 0.21688 1.00000
  Bi4 Bi 0.89496 0.78991 0.58663 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
Get direct link