Navigation

HEAS Data Platform · Materials Science Database

Li7Pm3Bi4

Alexandria ALEX

Alex-ID: agm005702972 · Space group: C2/m (#12)

Basic Information

Formula
Li7Pm3Bi4
Alex-ID
agm005702972
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.91
ų
Cell a
4.6625
Å
Cell b
8.8519
Å
Cell c
9.0491
Å
α angle
70.64
°
β angle
75.07
°
γ angle
74.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Pm3Bi4
Li
7.00 · 50.0%
Pm
3.00 · 21.4%
Bi
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.5506
eV/atom
Corrected total energy
-50.8804
eV
Raw total energy
-50.8804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0681
eV
DOS at Fermi level
7.8556
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Li3Bi LiPmBi Pm

Computed at

2023-06-29 16:34:12.801312

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: agm005702972).

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 agm005702972
data_agm005702972
_cell_length_a     4.66252
_cell_length_b     8.85195
_cell_length_c     9.04913
_cell_angle_alpha  70.63742
_cell_angle_beta   75.07095
_cell_angle_gamma  74.73038
_cell_volume       333.91210
_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 0.33221 0.82343 0.51216 1.00000
  Li2 Li 0.49466 0.19134 0.81934 1.00000
  Li3 Li 0.84942 0.37390 0.92727 1.00000
  Li4 Li 0.66779 0.17657 0.48784 1.00000
  Li5 Li 0.15058 0.62610 0.07273 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Li7 Li 0.50534 0.80866 0.18066 1.00000
  Pm1 Pm 0.29337 0.19267 0.22060 1.00000
  Pm2 Pm 0.70663 0.80733 0.77940 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.65075 0.46751 0.23099 1.00000
  Bi2 Bi 0.34925 0.53249 0.76901 1.00000
  Bi3 Bi 0.87973 0.90242 0.33812 1.00000
  Bi4 Bi 0.12027 0.09758 0.66188 1.00000
Get direct link