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LiEr7Tl4

Alexandria ALEX

Alex-ID: agm003667532 · Space group: C2/m (#12)

Basic Information

Formula
LiEr7Tl4
Alex-ID
agm003667532
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.66
ų
Cell a
5.4892
Å
Cell b
9.2523
Å
Cell c
7.7865
Å
α angle
80.62
°
β angle
69.36
°
γ angle
72.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEr7Tl4
Li
1.00 · 8.3%
Er
7.00 · 58.3%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2832
eV/atom
Formation energy
0.0127
eV/atom
Corrected total energy
-43.1663
eV
Raw total energy
-43.1663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.1842
Total magnetisation
0.6271
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Er9Tl4 Er5Tl3 LiErTl

Computed at

2022-04-20 10:53:42.858906

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: agm003667532).

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 agm003667532
data_agm003667532
_cell_length_a     5.48919
_cell_length_b     9.25229
_cell_length_c     7.78645
_cell_angle_alpha  80.61637
_cell_angle_beta   69.36074
_cell_angle_gamma  72.74414
_cell_volume       352.65934
_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
  Er1 Er 0.78192 0.87123 0.56493 1.00000
  Er2 Er 0.21808 0.12877 0.43507 1.00000
  Er3 Er 0.07025 0.67169 0.18780 1.00000
  Er4 Er 0.92975 0.32831 0.81220 1.00000
  Er5 Er 0.34023 0.59340 0.72614 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.65977 0.40660 0.27386 1.00000
  Tl1 Tl 0.57073 0.21969 0.63885 1.00000
  Tl2 Tl 0.42927 0.78031 0.36115 1.00000
  Tl3 Tl 0.70580 0.66339 0.92500 1.00000
  Tl4 Tl 0.29420 0.33661 0.07500 1.00000
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