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Y2(ErTl)3

Alexandria ALEX

Alex-ID: agm012033656 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Y2(ErTl)3
Alex-ID
agm012033656
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
225.88
ų
Cell a
11.7204
Å
Cell b
11.7204
Å
Cell c
5.3567
Å
α angle
76.27
°
β angle
76.27
°
γ angle
18.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2(ErTl)3
Y
2.00 · 25.0%
Er
3.00 · 37.5%
Tl
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.2499
eV/atom
Corrected total energy
-35.7127
eV
Raw total energy
-35.7127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
7.2674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_60_spg42

Decomposition

Y3Er2Tl3 Er5Tl3

Computed at

2024-06-28 06:38:53.571077

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: agm012033656).

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 agm012033656
data_agm012033656
_cell_length_a     11.72036
_cell_length_b     11.72036
_cell_length_c     5.35672
_cell_angle_alpha  76.26982
_cell_angle_beta   76.26982
_cell_angle_gamma  18.43635
_cell_volume       225.88113
_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 0.76550 0.76550 0.73364 1.00000
  Y2 Y 0.23450 0.23450 0.26636 1.00000
  Er1 Er 0.87479 0.87479 0.11854 1.00000
  Er2 Er 0.12521 0.12521 0.88146 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.38160 0.38160 0.61036 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.61840 0.61840 0.38964 1.00000
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