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Er4TlTe2

Alexandria ALEX

Alex-ID: agm003454161 · Space group: I4_122 (#98)

Basic Information

Formula
Er4TlTe2
Alex-ID
agm003454161
Elements
3
Sites
14
Space group
I4_122 (#98)
Crystal system
tetragonal
Volume
421.43
ų
Cell a
8.1806
Å
Cell b
8.1809
Å
Cell c
8.1828
Å
α angle
108.91
°
β angle
108.92
°
γ angle
110.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4TlTe2
Er
8.00 · 57.1%
Tl
2.00 · 14.3%
Te
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-0.7414
eV/atom
Corrected total energy
-64.1813
eV
Raw total energy
-64.1813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.6136
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB2C4_1160_spg98

Decomposition

Er4TlTe3 Er10(TlTe)3 ErTe

Computed at

2022-03-01 04:15:19.841320

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: agm003454161).

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 agm003454161
data_agm003454161
_cell_length_a     8.18064
_cell_length_b     8.18086
_cell_length_c     8.18283
_cell_angle_alpha  108.90696
_cell_angle_beta   108.92042
_cell_angle_gamma  110.59593
_cell_volume       421.42653
_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
  Er1 Er 0.90170 0.24910 0.26700 1.00000
  Er2 Er 0.26796 0.50111 0.15269 1.00000
  Er3 Er 0.98197 0.63454 0.73321 1.00000
  Er4 Er 0.75089 0.09835 0.73292 1.00000
  Er5 Er 0.36542 0.01794 0.26673 1.00000
  Er6 Er 0.34833 0.11525 0.84756 1.00000
  Er7 Er 0.49914 0.73213 0.84744 1.00000
  Er8 Er 0.88467 0.65157 0.15243 1.00000
  Tl1 Tl 0.25011 0.75003 0.50005 1.00000
  Tl2 Tl 0.99983 0.99990 0.99992 1.00000
  Te1 Te 0.58363 0.37478 0.70880 1.00000
  Te2 Te 0.66615 0.87507 0.29102 1.00000
  Te3 Te 0.62512 0.41621 0.29109 1.00000
  Te4 Te 0.12508 0.33403 0.70913 1.00000
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