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Er6TlIn5

Alexandria ALEX

Alex-ID: agm014196137 · Space group: Immm (#71)

Basic Information

Formula
Er6TlIn5
Alex-ID
agm014196137
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
314.19
ų
Cell a
9.1943
Å
Cell b
9.1943
Å
Cell c
9.1943
Å
α angle
146.39
°
β angle
132.55
°
γ angle
59.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6TlIn5
Er
6.00 · 50.0%
Tl
1.00 · 8.3%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.4020
eV/atom
Corrected total energy
-48.4152
eV
Raw total energy
-48.4152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
8.3251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Er3TlIn2 ErIn

Computed at

2025-01-02 14:32:52

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: agm014196137).

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 agm014196137
data_agm014196137
_cell_length_a     9.19432
_cell_length_b     9.19432
_cell_length_c     9.19432
_cell_angle_alpha  146.38571
_cell_angle_beta   132.54828
_cell_angle_gamma  59.40313
_cell_volume       314.18703
_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 0.58244 0.33295 0.24949 1.00000
  Er2 Er 0.08346 0.33295 0.75051 1.00000
  Er3 Er 0.74914 0.00000 0.74914 1.00000
  Er4 Er 0.25086 0.00000 0.25086 1.00000
  Er5 Er 0.91654 0.66705 0.24949 1.00000
  Er6 Er 0.41756 0.66705 0.75051 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  In1 In 0.16677 0.16677 0.00000 1.00000
  In2 In 0.33343 0.83343 0.50000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  In4 In 0.66657 0.16657 0.50000 1.00000
  In5 In 0.83323 0.83323 0.00000 1.00000
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