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Eu(AuCl4)2

Alexandria ALEX

Alex-ID: agm075871973 · Space group: I422 (#97)

Basic Information

Formula
Eu(AuCl4)2
Alex-ID
agm075871973
Elements
3
Sites
11
Space group
I422 (#97)
Crystal system
tetragonal
Volume
303.54
ų
Cell a
7.9205
Å
Cell b
7.9205
Å
Cell c
7.9205
Å
α angle
127.48
°
β angle
127.48
°
γ angle
77.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu(AuCl4)2
Eu
1.00 · 9.1%
Au
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.2974
eV/atom
Corrected total energy
-41.1317
eV
Raw total energy
-41.1317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
17.5649
Total magnetisation
6.8576
μB

Additional Information

Prototype ID

AB2C8_166_spg2

Decomposition

AuCl2 Eu2Cl5 AuCl3

Computed at

2025-01-09 03:12:42

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: agm075871973).

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 agm075871973
data_agm075871973
_cell_length_a     7.92054
_cell_length_b     7.92054
_cell_length_c     7.92054
_cell_angle_alpha  127.47588
_cell_angle_beta   127.47588
_cell_angle_gamma  77.47564
_cell_volume       303.53650
_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 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.75000 0.25000 0.50000 1.00000
  Au2 Au 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.71102 0.55159 0.49804 1.00000
  Cl2 Cl 0.55159 0.05355 0.84057 1.00000
  Cl3 Cl 0.05355 0.21298 0.50196 1.00000
  Cl4 Cl 0.21298 0.71102 0.15943 1.00000
  Cl5 Cl 0.28898 0.78702 0.84057 1.00000
  Cl6 Cl 0.44841 0.28898 0.50196 1.00000
  Cl7 Cl 0.94645 0.44841 0.15943 1.00000
  Cl8 Cl 0.78702 0.94645 0.49804 1.00000
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