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Er(AlI4)2

Alexandria ALEX

Alex-ID: agm003523913 · Space group: C2/m (#12)

Basic Information

Formula
Er(AlI4)2
Alex-ID
agm003523913
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
560.46
ų
Cell a
7.2209
Å
Cell b
8.9750
Å
Cell c
8.9750
Å
α angle
77.10
°
β angle
83.21
°
γ angle
83.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(AlI4)2
Er
1.00 · 9.1%
Al
2.00 · 18.2%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-0.7848
eV/atom
Corrected total energy
-33.0877
eV
Raw total energy
-33.0877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
4.8336
Total magnetisation
-0.0041
μB

Additional Information

Prototype ID

AB2C8_38_spg12

Decomposition

AlI3 Al ErI3

Computed at

2022-03-13 16:10:24.329393

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: agm003523913).

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 agm003523913
data_agm003523913
_cell_length_a     7.22088
_cell_length_b     8.97502
_cell_length_c     8.97502
_cell_angle_alpha  77.10326
_cell_angle_beta   83.20771
_cell_angle_gamma  83.20771
_cell_volume       560.45547
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.65335 0.80586 0.80586 1.00000
  Al2 Al 0.34665 0.19414 0.19414 1.00000
  I1 I 0.22606 0.27446 0.91511 1.00000
  I2 I 0.77394 0.08489 0.72554 1.00000
  I3 I 0.27850 0.81242 0.81242 1.00000
  I4 I 0.72150 0.18758 0.18758 1.00000
  I5 I 0.22606 0.91511 0.27446 1.00000
  I6 I 0.77394 0.72554 0.08489 1.00000
  I7 I 0.79704 0.62955 0.62955 1.00000
  I8 I 0.20296 0.37045 0.37045 1.00000
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