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Y2Er3Tl2

Alexandria ALEX

Alex-ID: agm003306285 · Space group: C2/m (#12)

Basic Information

Formula
Y2Er3Tl2
Alex-ID
agm003306285
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.53
ų
Cell a
4.7718
Å
Cell b
5.9420
Å
Cell c
8.3738
Å
α angle
106.65
°
β angle
90.00
°
γ angle
113.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er3Tl2
Y
2.00 · 28.6%
Er
3.00 · 42.9%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-0.1765
eV/atom
Corrected total energy
-32.5825
eV
Raw total energy
-32.5825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_314_spg12

Decomposition

Y3Er2Tl3 Er

Computed at

2022-02-04 00:53:01.963781

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: agm003306285).

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 agm003306285
data_agm003306285
_cell_length_a     4.77184
_cell_length_b     5.94197
_cell_length_c     8.37381
_cell_angle_alpha  106.65028
_cell_angle_beta   90.00000
_cell_angle_gamma  113.67429
_cell_volume       206.53442
_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
  Y1 Y 0.88252 0.76505 0.23366 1.00000
  Y2 Y 0.11748 0.23495 0.76634 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.63390 0.26779 0.43892 1.00000
  Er3 Er 0.36610 0.73221 0.56108 1.00000
  Tl1 Tl 0.81842 0.63683 0.81419 1.00000
  Tl2 Tl 0.18158 0.36317 0.18581 1.00000
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