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ErBiH6

Alexandria ALEX

Alex-ID: agm079262974 · Space group: P3 (#143)

Basic Information

Formula
ErBiH6
Alex-ID
agm079262974
Elements
3
Sites
8
Space group
P3 (#143)
Crystal system
trigonal
Volume
96.99
ų
Cell a
3.5596
Å
Cell b
6.6374
Å
Cell c
5.6134
Å
α angle
114.92
°
β angle
89.99
°
γ angle
122.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErBiH6
Er
1.00 · 12.5%
Bi
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3273
eV/atom
Formation energy
-0.0525
eV/atom
Corrected total energy
-28.3024
eV
Raw total energy
-28.3024
eV

Electronic Structure

Indirect band gap
1.2954
eV
Direct band gap
2.3709
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1102_spg2

Decomposition

BiH2 BiH9 ErH3

Computed at

2025-06-26 00:01:19

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: agm079262974).

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 agm079262974
data_agm079262974
_cell_length_a     3.55962
_cell_length_b     6.63743
_cell_length_c     5.61338
_cell_angle_alpha  114.92440
_cell_angle_beta   89.99039
_cell_angle_gamma  122.43319
_cell_volume       96.99329
_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 0.27936 0.73968 0.26078 1.00000
  Bi1 Bi 0.02921 0.07277 0.92681 1.00000
  H1 H 0.35198 0.80124 0.67173 1.00000
  H2 H 0.73454 0.70030 0.00494 1.00000
  H3 H 0.87919 0.32849 0.91088 1.00000
  H4 H 0.03021 0.99624 0.47727 1.00000
  H5 H 0.63932 0.08904 0.19789 1.00000
  H6 H 0.55618 0.52225 0.29970 1.00000
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