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LiZrPa

Alexandria ALEX

Alex-ID: agm005694265 · Space group: C2/m (#12)

Basic Information

Formula
LiZrPa
Alex-ID
agm005694265
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.19
ų
Cell a
5.2877
Å
Cell b
6.1515
Å
Cell c
10.7588
Å
α angle
62.71
°
β angle
51.65
°
γ angle
30.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZrPa
Li
2.00 · 33.3%
Zr
2.00 · 33.3%
Pa
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2537
eV/atom
Formation energy
0.2537
eV/atom
Corrected total energy
-38.3994
eV
Raw total energy
-38.3994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
8.3572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7764_spg12

Decomposition

Li Zr Pa

Computed at

2023-06-17 21:14:10.286874

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: agm005694265).

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 agm005694265
data_agm005694265
_cell_length_a     5.28766
_cell_length_b     6.15146
_cell_length_c     10.75879
_cell_angle_alpha  62.71007
_cell_angle_beta   51.65048
_cell_angle_gamma  30.82191
_cell_volume       138.19043
_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 0.11740 0.06317 0.91355 1.00000
  Li2 Li 0.11748 0.57657 0.94040 1.00000
  Zr1 Zr 0.16134 0.24130 0.26983 1.00000
  Zr2 Zr 0.07391 0.39855 0.58404 1.00000
  Pa1 Pa 0.04200 0.90900 0.60531 1.00000
  Pa2 Pa 0.19322 0.73085 0.24857 1.00000
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