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Y3Er3Tl2Re

Alexandria ALEX

Alex-ID: agm033365121 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Y3Er3Tl2Re
Alex-ID
agm033365121
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
249.58
ų
Cell a
8.4106
Å
Cell b
8.4106
Å
Cell c
4.0741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er3Tl2Re
Y
3.00 · 33.3%
Er
3.00 · 33.3%
Tl
2.00 · 22.2%
Re
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.2307
eV/atom
Corrected total energy
-52.3344
eV
Raw total energy
-52.3344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0773
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Y3Er2Tl3 Y5Tl3 ErRe2 Er

Computed at

2024-12-09 21:18:00

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: agm033365121).

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 agm033365121
data_agm033365121
_cell_length_a     8.41065
_cell_length_b     8.41065
_cell_length_c     4.07405
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       249.58389
_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 0.38564 0.00000 0.50000 1.00000
  Y2 Y 0.61436 0.61436 0.50000 1.00000
  Y3 Y 0.00000 0.38564 0.50000 1.00000
  Er1 Er 0.00000 0.76054 0.00000 1.00000
  Er2 Er 0.23946 0.23946 0.00000 1.00000
  Er3 Er 0.76054 0.00000 0.00000 1.00000
  Tl1 Tl 0.66667 0.33333 0.00000 1.00000
  Tl2 Tl 0.33333 0.66667 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
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