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Dy7Zr(BiH)2

Alexandria ALEX

Alex-ID: agm006643140 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy7Zr(BiH)2
Alex-ID
agm006643140
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
296.88
ų
Cell a
14.3165
Å
Cell b
14.3165
Å
Cell c
14.3165
Å
α angle
161.45
°
β angle
161.45
°
γ angle
26.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7Zr(BiH)2
Dy
7.00 · 58.3%
Zr
1.00 · 8.3%
Bi
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-0.4151
eV/atom
Corrected total energy
-59.9972
eV
Raw total energy
-59.9972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0579
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D7_8_spg139

Decomposition

Dy5Bi3 DyH2 Dy Zr

Computed at

2024-07-09 17:50:21.873316

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: agm006643140).

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 agm006643140
data_agm006643140
_cell_length_a     14.31651
_cell_length_b     14.31651
_cell_length_c     14.31651
_cell_angle_alpha  161.44967
_cell_angle_beta   161.44967
_cell_angle_gamma  26.35133
_cell_volume       296.88400
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.70583 0.70583 0.00000 1.00000
  Dy3 Dy 0.29417 0.29417 0.00000 1.00000
  Dy4 Dy 0.09132 0.59132 0.50000 1.00000
  Dy5 Dy 0.59132 0.09132 0.50000 1.00000
  Dy6 Dy 0.40868 0.90868 0.50000 1.00000
  Dy7 Dy 0.90868 0.40868 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.18166 0.18166 0.00000 1.00000
  Bi2 Bi 0.81834 0.81834 0.00000 1.00000
  H1 H 0.41717 0.41717 0.00000 1.00000
  H2 H 0.58283 0.58283 0.00000 1.00000
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