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Li2Pm2NdBi2

Alexandria ALEX

Alex-ID: agm004553530 · Space group: R-3m (#166)

Basic Information

Formula
Li2Pm2NdBi2
Alex-ID
agm004553530
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.10
ų
Cell a
4.9179
Å
Cell b
4.9179
Å
Cell c
9.6467
Å
α angle
75.23
°
β angle
75.23
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pm2NdBi2
Li
2.00 · 28.6%
Pm
2.00 · 28.6%
Nd
1.00 · 14.3%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1517
eV/atom
Formation energy
-0.4522
eV/atom
Corrected total energy
-29.0288
eV
Raw total energy
-29.0288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3932
Total magnetisation
-0.0057
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

LiPmBi LiNdBi Pm

Computed at

2022-06-23 11:19:03.417596

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: agm004553530).

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 agm004553530
data_agm004553530
_cell_length_a     4.91788
_cell_length_b     4.91788
_cell_length_c     9.64666
_cell_angle_alpha  75.23230
_cell_angle_beta   75.23230
_cell_angle_gamma  60.00000
_cell_volume       193.10188
_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 0.59073 0.59073 0.22781 1.00000
  Li2 Li 0.40927 0.40927 0.77219 1.00000
  Pm1 Pm 0.13074 0.13074 0.60777 1.00000
  Pm2 Pm 0.86926 0.86926 0.39223 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.73539 0.73539 0.79383 1.00000
  Bi2 Bi 0.26461 0.26461 0.20617 1.00000
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