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LiPr7Tl4

Alexandria ALEX

Alex-ID: agm003667525 · Space group: C2/m (#12)

Basic Information

Formula
LiPr7Tl4
Alex-ID
agm003667525
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.48
ų
Cell a
5.7896
Å
Cell b
9.7411
Å
Cell c
8.0079
Å
α angle
81.06
°
β angle
68.81
°
γ angle
72.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPr7Tl4
Li
1.00 · 8.3%
Pr
7.00 · 58.3%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2198
eV/atom
Formation energy
-0.0697
eV/atom
Corrected total energy
-45.7023
eV
Raw total energy
-45.7023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
14.3776
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Pr5Tl3 Li2PrTl Pr

Computed at

2022-04-20 10:38:42.984237

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: agm003667525).

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 agm003667525
data_agm003667525
_cell_length_a     5.78964
_cell_length_b     9.74111
_cell_length_c     8.00793
_cell_angle_alpha  81.06396
_cell_angle_beta   68.80802
_cell_angle_gamma  72.71197
_cell_volume       401.47932
_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 0.00000 0.00000 1.00000
  Pr1 Pr 0.77880 0.87254 0.56987 1.00000
  Pr2 Pr 0.22120 0.12746 0.43013 1.00000
  Pr3 Pr 0.06675 0.66977 0.19672 1.00000
  Pr4 Pr 0.93325 0.33023 0.80328 1.00000
  Pr5 Pr 0.33565 0.59846 0.73023 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.66435 0.40154 0.26977 1.00000
  Tl1 Tl 0.56659 0.22320 0.64362 1.00000
  Tl2 Tl 0.43341 0.77680 0.35638 1.00000
  Tl3 Tl 0.69907 0.66246 0.93941 1.00000
  Tl4 Tl 0.30093 0.33754 0.06059 1.00000
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