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YEr6Tl

Alexandria ALEX

Alex-ID: agm005758252 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
YEr6Tl
Alex-ID
agm005758252
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
236.47
ų
Cell a
4.8718
Å
Cell b
4.8718
Å
Cell c
9.9630
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr6Tl
Y
1.00 · 12.5%
Er
6.00 · 75.0%
Tl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.0699
eV/atom
Corrected total energy
-36.7659
eV
Raw total energy
-36.7659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.6931
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Y3Er2Tl3 Er

Computed at

2023-07-25 08:05:00.414173

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: agm005758252).

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 agm005758252
data_agm005758252
_cell_length_a     4.87184
_cell_length_b     4.87184
_cell_length_c     9.96295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.46850
_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 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.25478 1.00000
  Er4 Er 0.50000 0.00000 0.74522 1.00000
  Er5 Er 0.00000 0.50000 0.25478 1.00000
  Er6 Er 0.00000 0.50000 0.74522 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
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