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YEr(TlTe2)2

Alexandria ALEX

Alex-ID: agm042072011 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
YEr(TlTe2)2
Alex-ID
agm042072011
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
279.35
ų
Cell a
7.6846
Å
Cell b
4.4395
Å
Cell c
8.5797
Å
α angle
90.00
°
β angle
107.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr(TlTe2)2
Y
1.00 · 12.5%
Er
1.00 · 12.5%
Tl
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-1.0537
eV/atom
Corrected total energy
-36.7548
eV
Raw total energy
-36.7548
eV

Electronic Structure

Indirect band gap
0.6348
eV
Direct band gap
0.6730
eV
DOS at Fermi level
-0.0461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

YEr2(TlTe2)3 YTlTe2

Computed at

2024-12-20 18:33:08

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: agm042072011).

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 agm042072011
data_agm042072011
_cell_length_a     7.68459
_cell_length_b     4.43951
_cell_length_c     8.57968
_cell_angle_alpha  90.00000
_cell_angle_beta   107.37188
_cell_angle_gamma  90.00000
_cell_volume       279.35172
_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 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.26475 0.50000 0.28814 1.00000
  Te2 Te 0.73525 0.50000 0.71186 1.00000
  Te3 Te 0.23976 0.00000 0.71295 1.00000
  Te4 Te 0.76024 0.00000 0.28705 1.00000
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