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Y3ErTl2

Alexandria ALEX

Alex-ID: agm005607485 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Y3ErTl2
Alex-ID
agm005607485
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
345.96
ų
Cell a
5.0798
Å
Cell b
6.8088
Å
Cell c
10.0024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ErTl2
Y
6.00 · 50.0%
Er
2.00 · 16.7%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.2949
eV/atom
Corrected total energy
-60.9077
eV
Raw total energy
-60.9077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.9323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_896_spg11

Decomposition

Y3Er2Tl3 Y5Tl3 Er

Computed at

2023-08-25 08:51:59.764025

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: agm005607485).

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 agm005607485
data_agm005607485
_cell_length_a     5.07982
_cell_length_b     6.80878
_cell_length_c     10.00243
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.95770
_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 0.00000 0.45321 0.95836 1.00000
  Y2 Y 0.00000 0.95321 0.04164 1.00000
  Y3 Y 0.50000 0.67346 0.18977 1.00000
  Y4 Y 0.50000 0.17346 0.81023 1.00000
  Y5 Y 0.00000 0.32625 0.31387 1.00000
  Y6 Y 0.00000 0.82625 0.68613 1.00000
  Er1 Er 0.50000 0.54571 0.54140 1.00000
  Er2 Er 0.50000 0.04571 0.45860 1.00000
  Tl1 Tl 0.50000 0.70777 0.86731 1.00000
  Tl2 Tl 0.50000 0.20777 0.13269 1.00000
  Tl3 Tl 0.00000 0.29361 0.63264 1.00000
  Tl4 Tl 0.00000 0.79361 0.36736 1.00000
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