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Er8BiH4

Alexandria ALEX

Alex-ID: agm097343386 · Space group: Cm (#8)

Basic Information

Formula
Er8BiH4
Alex-ID
agm097343386
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
277.54
ų
Cell a
3.6550
Å
Cell b
9.1558
Å
Cell c
9.0886
Å
α angle
69.05
°
β angle
78.55
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8BiH4
Er
8.00 · 61.5%
Bi
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-0.4074
eV/atom
Corrected total energy
-58.6390
eV
Raw total energy
-58.6390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_212_spg12

Decomposition

Er5Bi3 Er ErH2

Computed at

2025-06-15 15:26:43

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: agm097343386).

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 agm097343386
data_agm097343386
_cell_length_a     3.65497
_cell_length_b     9.15585
_cell_length_c     9.08856
_cell_angle_alpha  69.04881
_cell_angle_beta   78.54918
_cell_angle_gamma  90.00845
_cell_volume       277.53865
_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 0.72834 0.29629 0.00635 1.00000
  Er2 Er 0.59028 0.67159 0.29038 1.00000
  Er3 Er 0.91110 0.67485 0.63805 1.00000
  Er4 Er 0.85688 0.00015 0.74962 1.00000
  Er5 Er 0.52881 0.99854 0.40086 1.00000
  Er6 Er 0.06666 0.34819 0.32809 1.00000
  Er7 Er 0.40211 0.34816 0.65380 1.00000
  Er8 Er 0.24773 0.63834 0.96954 1.00000
  Bi1 Bi 0.19522 0.97591 0.07448 1.00000
  H1 H 0.83962 0.23491 0.78026 1.00000
  H2 H 0.19510 0.38307 0.07395 1.00000
  H3 H 0.97809 0.49774 0.49426 1.00000
  H4 H 0.96007 0.93226 0.54036 1.00000
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