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La(Er3Tl)2

Alexandria ALEX

Alex-ID: agm003504591 · Space group: C2/m (#12)

Basic Information

Formula
La(Er3Tl)2
Alex-ID
agm003504591
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.58
ų
Cell a
3.7314
Å
Cell b
6.6181
Å
Cell c
11.9680
Å
α angle
74.81
°
β angle
81.03
°
γ angle
73.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Er3Tl)2
La
1.00 · 11.1%
Er
6.00 · 66.7%
Tl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.1374
eV/atom
Corrected total energy
-38.2736
eV
Raw total energy
-38.2736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_669_spg12

Decomposition

Er9Tl4 La4ErTl3 Er

Computed at

2022-02-28 10:35:51.241223

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: agm003504591).

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 agm003504591
data_agm003504591
_cell_length_a     3.73143
_cell_length_b     6.61811
_cell_length_c     11.96796
_cell_angle_alpha  74.80689
_cell_angle_beta   81.03144
_cell_angle_gamma  73.62572
_cell_volume       272.57506
_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 0.68952 0.49347 0.12748 1.00000
  Er2 Er 0.31048 0.50653 0.87252 1.00000
  Er3 Er 0.31027 0.79939 0.58007 1.00000
  Er4 Er 0.98957 0.67021 0.35066 1.00000
  Er5 Er 0.01043 0.32979 0.64934 1.00000
  Er6 Er 0.68973 0.20061 0.41993 1.00000
  Tl1 Tl 0.35718 0.06161 0.22403 1.00000
  Tl2 Tl 0.64282 0.93839 0.77597 1.00000
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