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La(ErTl)5

Alexandria ALEX

Alex-ID: agm003673953 · Space group: C2/m (#12)

Basic Information

Formula
La(ErTl)5
Alex-ID
agm003673953
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.15
ų
Cell a
6.1562
Å
Cell b
7.7064
Å
Cell c
8.3040
Å
α angle
107.07
°
β angle
90.00
°
γ angle
113.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(ErTl)5
La
1.00 · 9.1%
Er
5.00 · 45.5%
Tl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2640
eV/atom
Formation energy
-0.0832
eV/atom
Corrected total energy
-40.4878
eV
Raw total energy
-40.4878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.9278
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB5C5_31_spg12

Decomposition

La2Er3Tl4 La3Tl5 Er5Tl4

Computed at

2022-04-09 15:00:55.960653

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: agm003673953).

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 agm003673953
data_agm003673953
_cell_length_a     6.15620
_cell_length_b     7.70640
_cell_length_c     8.30399
_cell_angle_alpha  107.07178
_cell_angle_beta   90.00000
_cell_angle_gamma  113.54201
_cell_volume       342.15051
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.59111 0.18223 0.39192 1.00000
  Er2 Er 0.66007 0.32015 0.82744 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.33993 0.67985 0.17256 1.00000
  Er5 Er 0.40889 0.81777 0.60808 1.00000
  Tl1 Tl 0.77676 0.55353 0.22293 1.00000
  Tl2 Tl 0.81517 0.63034 0.63473 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.18483 0.36966 0.36527 1.00000
  Tl5 Tl 0.22324 0.44647 0.77707 1.00000
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