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ErTl2

Alexandria ALEX

Alex-ID: agm003294841 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ErTl2
Alex-ID
agm003294841
Elements
2
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
170.88
ų
Cell a
3.5957
Å
Cell b
3.5957
Å
Cell c
20.9356
Å
α angle
109.93
°
β angle
109.93
°
γ angle
120.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTl2
Er
2.00 · 33.3%
Tl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
-0.0947
eV/atom
Corrected total energy
-19.1591
eV
Raw total energy
-19.1591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3041
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_2251_spg164

Decomposition

ErTl2

Computed at

2022-01-17 18:35:39.091684

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: agm003294841).

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 agm003294841
data_agm003294841
_cell_length_a     3.59573
_cell_length_b     3.59573
_cell_length_c     20.93562
_cell_angle_alpha  109.93435
_cell_angle_beta   109.93435
_cell_angle_gamma  120.14759
_cell_volume       170.87781
_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 0.16733 0.83267 0.75000 1.00000
  Er2 Er 0.83267 0.16733 0.25000 1.00000
  Tl1 Tl 0.83137 0.50100 0.41678 1.00000
  Tl2 Tl 0.49900 0.16863 0.08322 1.00000
  Tl3 Tl 0.16863 0.49900 0.58322 1.00000
  Tl4 Tl 0.50100 0.83137 0.91678 1.00000
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