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Eu2Tl3Au2

Alexandria ALEX

Alex-ID: agm002269321 · Space group: R-3m (#166)

Basic Information

Formula
Eu2Tl3Au2
Alex-ID
agm002269321
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
189.71
ų
Cell a
5.2215
Å
Cell b
5.2224
Å
Cell c
8.5577
Å
α angle
72.04
°
β angle
72.04
°
γ angle
60.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu2Tl3Au2
Eu
2.00 · 28.6%
Tl
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.4379
eV/atom
Corrected total energy
-37.2679
eV
Raw total energy
-37.2679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.5275
Total magnetisation
14.1997
μB

Additional Information

Prototype ID

A2B2C3_30_spg166

Decomposition

Eu2TlAu2 Tl

Computed at

2018-12-26 05:59:56

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: agm002269321).

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 agm002269321
data_agm002269321
_cell_length_a     5.22154
_cell_length_b     5.22235
_cell_length_c     8.55765
_cell_angle_alpha  72.03997
_cell_angle_beta   72.03550
_cell_angle_gamma  60.49510
_cell_volume       189.71074
_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
  Eu1 Eu 0.08528 0.58502 0.23947 1.00000
  Eu2 Eu 0.91472 0.41498 0.76053 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.34794 0.84788 0.45504 1.00000
  Tl3 Tl 0.65206 0.15212 0.54496 1.00000
  Au1 Au 0.21925 0.71967 0.85081 1.00000
  Au2 Au 0.78075 0.28033 0.14919 1.00000
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