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Y4Bi3H4

Alexandria ALEX

Alex-ID: agm003377618 · Space group: Immm (#71)

Basic Information

Formula
Y4Bi3H4
Alex-ID
agm003377618
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
226.24
ų
Cell a
4.1936
Å
Cell b
7.6973
Å
Cell c
8.2664
Å
α angle
117.75
°
β angle
104.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Bi3H4
Y
4.00 · 36.4%
Bi
3.00 · 27.3%
H
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2567
eV/atom
Formation energy
-0.5228
eV/atom
Corrected total energy
-56.2053
eV
Raw total energy
-56.2053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

YH3 YBi Bi

Computed at

2022-02-09 03:07:42.012866

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: agm003377618).

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 agm003377618
data_agm003377618
_cell_length_a     4.19360
_cell_length_b     7.69729
_cell_length_c     8.26638
_cell_angle_alpha  117.74766
_cell_angle_beta   104.69385
_cell_angle_gamma  90.00000
_cell_volume       226.24233
_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
  Y1 Y 0.21302 0.71302 0.42605 1.00000
  Y2 Y 0.78698 0.28698 0.57395 1.00000
  Y3 Y 0.50000 0.77052 0.00000 1.00000
  Y4 Y 0.50000 0.22948 1.00000 1.00000
  Bi1 Bi 0.12052 0.12052 0.24104 1.00000
  Bi2 Bi 0.87948 0.87948 0.75896 1.00000
  Bi3 Bi 0.00000 0.50000 0.00000 1.00000
  H1 H 0.32863 0.15861 0.65726 1.00000
  H2 H 0.67137 0.50135 0.34274 1.00000
  H3 H 0.67137 0.84139 0.34274 1.00000
  H4 H 0.32863 0.49865 0.65726 1.00000
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