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LiAcPr

Alexandria ALEX

Alex-ID: agm005690450 · Space group: P4/nmm (#129)

Basic Information

Formula
LiAcPr
Alex-ID
agm005690450
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
204.40
ų
Cell a
3.8519
Å
Cell b
3.8522
Å
Cell c
13.7748
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcPr
Li
2.00 · 33.3%
Ac
2.00 · 33.3%
Pr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
0.0368
eV/atom
Corrected total energy
-21.3919
eV
Raw total energy
-21.3919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2228_spg8

Decomposition

Li Ac Pr

Computed at

2023-06-17 19:10:51.320996

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: agm005690450).

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 agm005690450
data_agm005690450
_cell_length_a     3.85195
_cell_length_b     3.85217
_cell_length_c     13.77476
_cell_angle_alpha  89.99552
_cell_angle_beta   90.01211
_cell_angle_gamma  89.99932
_cell_volume       204.39507
_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 0.87264 0.29179 0.80120 1.00000
  Li2 Li 0.37305 0.79161 0.71113 1.00000
  Ac1 Ac 0.87276 0.29077 0.54109 1.00000
  Ac2 Ac 0.37176 0.79100 0.97120 1.00000
  Pr1 Pr 0.87208 0.29077 0.16425 1.00000
  Pr2 Pr 0.37228 0.79075 0.34802 1.00000
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