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Dy3Bi3H2

Alexandria ALEX

Alex-ID: agm006401976 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Bi3H2
Alex-ID
agm006401976
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.91
ų
Cell a
3.5861
Å
Cell b
5.8390
Å
Cell c
10.4186
Å
α angle
98.50
°
β angle
121.23
°
γ angle
89.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Bi3H2
Dy
3.00 · 37.5%
Bi
3.00 · 37.5%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
-0.6386
eV/atom
Corrected total energy
-37.0425
eV
Raw total energy
-37.0425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0676
eV
DOS at Fermi level
3.3054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_120_spg12

Decomposition

DyBi DyH3 Bi

Computed at

2024-02-26 20:31:52

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: agm006401976).

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 agm006401976
data_agm006401976
_cell_length_a     3.58610
_cell_length_b     5.83900
_cell_length_c     10.41864
_cell_angle_alpha  98.49630
_cell_angle_beta   121.23254
_cell_angle_gamma  89.47007
_cell_volume       183.90755
_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
  Dy1 Dy 0.98686 0.91863 0.65709 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.01314 0.08137 0.34291 1.00000
  Bi1 Bi 0.53249 0.43303 0.68786 1.00000
  Bi2 Bi 0.46751 0.56697 0.31214 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  H1 H 0.69871 0.10071 0.46637 1.00000
  H2 H 0.30129 0.89929 0.53363 1.00000
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