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Dy2Zr5Bi3H2

Alexandria ALEX

Alex-ID: agm006401488 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy2Zr5Bi3H2
Alex-ID
agm006401488
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
254.12
ų
Cell a
13.5068
Å
Cell b
13.5068
Å
Cell c
13.5068
Å
α angle
161.26
°
β angle
161.26
°
γ angle
26.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Zr5Bi3H2
Dy
2.00 · 16.7%
Zr
5.00 · 41.7%
Bi
3.00 · 25.0%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.5183
eV/atom
Corrected total energy
-76.2900
eV
Raw total energy
-76.2900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D5_12_spg139

Decomposition

Zr3Bi DyBi ZrH2 Zr

Computed at

2024-03-03 21:33:31.035271

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: agm006401488).

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 agm006401488
data_agm006401488
_cell_length_a     13.50677
_cell_length_b     13.50677
_cell_length_c     13.50677
_cell_angle_alpha  161.26458
_cell_angle_beta   161.26458
_cell_angle_gamma  26.61668
_cell_volume       254.12072
_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 0.70229 0.70229 0.00000 1.00000
  Dy2 Dy 0.29771 0.29771 0.00000 1.00000
  Zr1 Zr 0.58988 0.08988 0.50000 1.00000
  Zr2 Zr 0.41012 0.91012 0.50000 1.00000
  Zr3 Zr 0.08988 0.58988 0.50000 1.00000
  Zr4 Zr 0.91012 0.41012 0.50000 1.00000
  Zr5 Zr 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.17616 0.17616 0.00000 1.00000
  Bi2 Bi 0.82384 0.82384 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41725 0.41725 0.00000 1.00000
  H2 H 0.58275 0.58275 0.00000 1.00000
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