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Er2HBr3

Alexandria ALEX

Alex-ID: agm003428366 · Space group: C2/m (#12)

Basic Information

Formula
Er2HBr3
Alex-ID
agm003428366
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.47
ų
Cell a
3.7722
Å
Cell b
9.1499
Å
Cell c
10.0992
Å
α angle
71.38
°
β angle
79.24
°
γ angle
78.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2HBr3
Er
4.00 · 33.3%
H
2.00 · 16.7%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-1.3612
eV/atom
Corrected total energy
-51.1028
eV
Raw total energy
-51.1028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
4.3649
Total magnetisation
1.8738
μB

Additional Information

Prototype ID

AB2C3_910_spg12

Decomposition

ErHBr Er ErBr3

Computed at

2022-02-13 08:28:59.958470

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: agm003428366).

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 agm003428366
data_agm003428366
_cell_length_a     3.77222
_cell_length_b     9.14990
_cell_length_c     10.09916
_cell_angle_alpha  71.37781
_cell_angle_beta   79.23629
_cell_angle_gamma  78.10408
_cell_volume       320.47227
_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 0.86181 0.48232 0.79406 1.00000
  Er2 Er 0.13819 0.51768 0.20594 1.00000
  Er3 Er 0.57262 0.31776 0.53700 1.00000
  Er4 Er 0.42738 0.68224 0.46300 1.00000
  H1 H 0.42165 0.49042 0.66629 1.00000
  H2 H 0.57835 0.50958 0.33371 1.00000
  Br1 Br 0.03495 0.17613 0.75398 1.00000
  Br2 Br 0.96505 0.82387 0.24602 1.00000
  Br3 Br 0.66649 0.67686 0.99015 1.00000
  Br4 Br 0.33351 0.32314 0.00985 1.00000
  Br5 Br 0.78824 0.80408 0.61944 1.00000
  Br6 Br 0.21176 0.19592 0.38056 1.00000
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