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Er2Tl

Alexandria ALEX

Alex-ID: agm003295136 · Space group: Pnma (#62)

Basic Information

Formula
Er2Tl
Alex-ID
agm003295136
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
337.53
ų
Cell a
5.0428
Å
Cell b
6.7687
Å
Cell c
9.8886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Tl
Er
8.00 · 66.7%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.2602
eV/atom
Corrected total energy
-49.0904
eV
Raw total energy
-49.0904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2416_spg62

Decomposition

Er9Tl4 Er5Tl3

Computed at

2022-01-17 07:58:53.030312

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: agm003295136).

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 agm003295136
data_agm003295136
_cell_length_a     5.04277
_cell_length_b     6.76867
_cell_length_c     9.88861
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.52656
_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 0.75000 0.95334 0.79148 1.00000
  Er2 Er 0.25000 0.54666 0.29148 1.00000
  Er3 Er 0.75000 0.45334 0.70852 1.00000
  Er4 Er 0.25000 0.04666 0.20852 1.00000
  Er5 Er 0.75000 0.82905 0.43812 1.00000
  Er6 Er 0.25000 0.67095 0.93812 1.00000
  Er7 Er 0.75000 0.32905 0.06188 1.00000
  Er8 Er 0.25000 0.17095 0.56188 1.00000
  Tl1 Tl 0.75000 0.29306 0.38302 1.00000
  Tl2 Tl 0.25000 0.20694 0.88302 1.00000
  Tl3 Tl 0.75000 0.79306 0.11698 1.00000
  Tl4 Tl 0.25000 0.70694 0.61698 1.00000
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