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Li(Pr3Co)2

Alexandria ALEX

Alex-ID: agm005703592 · Space group: Immm (#71)

Basic Information

Formula
Li(Pr3Co)2
Alex-ID
agm005703592
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
506.05
ų
Cell a
8.6995
Å
Cell b
8.6995
Å
Cell c
8.6995
Å
α angle
107.58
°
β angle
111.93
°
γ angle
108.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Pr3Co)2
Li
2.00 · 11.1%
Pr
12.00 · 66.7%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.0206
eV/atom
Corrected total energy
-90.1016
eV
Raw total energy
-90.1016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
18.0380
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Pr4Co PrCo Li

Computed at

2023-07-08 13:52:06.923591

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: agm005703592).

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 agm005703592
data_agm005703592
_cell_length_a     8.69947
_cell_length_b     8.69947
_cell_length_c     8.69947
_cell_angle_alpha  107.57857
_cell_angle_beta   111.93124
_cell_angle_gamma  108.93487
_cell_volume       506.05142
_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 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.53444 0.81960 0.71484 1.00000
  Pr2 Pr 0.46556 0.18040 0.28516 1.00000
  Pr3 Pr 0.10475 0.81960 0.28516 1.00000
  Pr4 Pr 0.89525 0.18040 0.71484 1.00000
  Pr5 Pr 0.80014 0.02857 0.22844 1.00000
  Pr6 Pr 0.19986 0.97143 0.77156 1.00000
  Pr7 Pr 0.19986 0.42830 0.22844 1.00000
  Pr8 Pr 0.80014 0.57170 0.77156 1.00000
  Pr9 Pr 0.68368 0.32044 0.00412 1.00000
  Pr10 Pr 0.31632 0.67956 0.99588 1.00000
  Pr11 Pr 0.31632 0.32044 0.63676 1.00000
  Pr12 Pr 0.68368 0.67956 0.36324 1.00000
  Co1 Co 0.50000 0.11247 0.61247 1.00000
  Co2 Co 0.50000 0.88753 0.38753 1.00000
  Co3 Co 0.66761 0.66761 0.00000 1.00000
  Co4 Co 0.33239 0.33239 1.00000 1.00000
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