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ErTlIn2

Alexandria ALEX

Alex-ID: agm005651200 · Space group: Imma (#74)

Basic Information

Formula
ErTlIn2
Alex-ID
agm005651200
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
207.88
ų
Cell a
6.4796
Å
Cell b
6.5291
Å
Cell c
6.5291
Å
α angle
78.22
°
β angle
60.25
°
γ angle
60.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTlIn2
Er
2.00 · 25.0%
Tl
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.2556
eV/atom
Corrected total energy
-26.9820
eV
Raw total energy
-26.9820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
3.9517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1259_spg140

Decomposition

ErTl3 ErIn3

Computed at

2023-07-12 03:29:08.946690

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: agm005651200).

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 agm005651200
data_agm005651200
_cell_length_a     6.47958
_cell_length_b     6.52909
_cell_length_c     6.52909
_cell_angle_alpha  78.22161
_cell_angle_beta   60.25055
_cell_angle_gamma  60.25053
_cell_volume       207.88235
_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 0.25000 0.19360 0.30640 1.00000
  Er2 Er 0.75000 0.80640 0.69360 1.00000
  Tl1 Tl 0.75000 0.20462 0.29538 1.00000
  Tl2 Tl 0.25000 0.79538 0.70462 1.00000
  In1 In 0.19636 0.30364 0.80364 1.00000
  In2 In 0.30364 0.69636 0.19636 1.00000
  In3 In 0.80364 0.69636 0.19636 1.00000
  In4 In 0.69636 0.30364 0.80364 1.00000
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