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EuH6Br

Alexandria ALEX

Alex-ID: agm110613366 · Space group: P1 (#1)

Basic Information

Formula
EuH6Br
Alex-ID
agm110613366
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
115.40
ų
Cell a
4.1388
Å
Cell b
5.4147
Å
Cell c
5.7217
Å
α angle
100.10
°
β angle
113.89
°
γ angle
86.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuH6Br
Eu
1.00 · 12.5%
H
6.00 · 75.0%
Br
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1226
eV/atom
Formation energy
-0.3965
eV/atom
Corrected total energy
-34.5574
eV
Raw total energy
-34.5574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1909
eV
DOS at Fermi level
0.7240
Total magnetisation
7.8868
μB

Additional Information

Prototype ID

ABC6_936_spg2

Decomposition

EuHBr H2

Computed at

2025-06-26 20:59:00

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: agm110613366).

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 agm110613366
data_agm110613366
_cell_length_a     4.13883
_cell_length_b     5.41471
_cell_length_c     5.72173
_cell_angle_alpha  100.09888
_cell_angle_beta   113.89143
_cell_angle_gamma  86.86756
_cell_volume       115.40454
_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 0.73311 0.95645 0.02204 1.00000
  H1 H 0.44136 0.60644 0.61630 1.00000
  H2 H 0.22185 0.26669 0.19662 1.00000
  H3 H 0.60947 0.53419 0.67805 1.00000
  H4 H 0.54651 0.56274 0.10680 1.00000
  H5 H 0.37715 0.65269 0.09110 1.00000
  H6 H 0.06980 0.36808 0.17694 1.00000
  Br1 Br 0.00075 0.05273 0.61216 1.00000
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