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Er(BrCl3)2

Alexandria ALEX

Alex-ID: agm097701331 · Space group: C2 (#5)

Basic Information

Formula
Er(BrCl3)2
Alex-ID
agm097701331
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
317.81
ų
Cell a
5.2391
Å
Cell b
5.2391
Å
Cell c
12.0928
Å
α angle
101.69
°
β angle
78.31
°
γ angle
89.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(BrCl3)2
Er
1.00 · 11.1%
Br
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-1.3447
eV/atom
Corrected total energy
-27.5343
eV
Raw total energy
-27.5343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
8.4492
Total magnetisation
0.9660
μB

Additional Information

Prototype ID

AB2C6_4691_spg2

Decomposition

ErCl4 BrCl

Computed at

2025-04-06 20:17:51

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: agm097701331).

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 agm097701331
data_agm097701331
_cell_length_a     5.23907
_cell_length_b     5.23907
_cell_length_c     12.09276
_cell_angle_alpha  101.68890
_cell_angle_beta   78.31110
_cell_angle_gamma  89.32227
_cell_volume       317.81207
_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 0.40855 0.40855 0.50000 1.00000
  Br1 Br 0.26916 0.95932 0.17520 1.00000
  Br2 Br 0.95932 0.26916 0.82480 1.00000
  Cl1 Cl 0.52955 0.31509 0.27308 1.00000
  Cl2 Cl 0.31509 0.52955 0.72692 1.00000
  Cl3 Cl 0.41186 0.91035 0.50018 1.00000
  Cl4 Cl 0.64770 0.03735 0.90616 1.00000
  Cl5 Cl 0.91035 0.41186 0.49982 1.00000
  Cl6 Cl 0.03735 0.64770 0.09384 1.00000
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