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Dy10Bi2HAu4

Alexandria ALEX

Alex-ID: agm073028982 · Space group: I-42m (#121)

Basic Information

Formula
Dy10Bi2HAu4
Alex-ID
agm073028982
Elements
4
Sites
17
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
435.58
ų
Cell a
8.7477
Å
Cell b
8.7477
Å
Cell c
8.7477
Å
α angle
124.65
°
β angle
124.65
°
γ angle
82.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy10Bi2HAu4
Dy
10.00 · 58.8%
Bi
2.00 · 11.8%
H
1.00 · 5.9%
Au
4.00 · 23.5%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.7133
eV/atom
Corrected total energy
-82.2752
eV
Raw total energy
-82.2752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D10_65_spg121

Decomposition

Dy5Bi3 DyAu DyH2 Dy2Au

Computed at

2024-10-29 00:53:08

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: agm073028982).

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 agm073028982
data_agm073028982
_cell_length_a     8.74770
_cell_length_b     8.74770
_cell_length_c     8.74770
_cell_angle_alpha  124.64502
_cell_angle_beta   124.64502
_cell_angle_gamma  82.12683
_cell_volume       435.57505
_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 0.73696 0.04394 0.00000 1.00000
  Dy2 Dy 0.95606 0.95606 0.69302 1.00000
  Dy3 Dy 0.04394 0.73696 0.00000 1.00000
  Dy4 Dy 0.26304 0.26304 0.30698 1.00000
  Dy5 Dy 0.54585 0.54585 0.30923 1.00000
  Dy6 Dy 0.45415 0.76338 0.00000 1.00000
  Dy7 Dy 0.23662 0.23662 0.69077 1.00000
  Dy8 Dy 0.76338 0.45415 0.00000 1.00000
  Dy9 Dy 0.75000 0.25000 0.50000 1.00000
  Dy10 Dy 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.88780 0.88780 0.27643 1.00000
  Au2 Au 0.11220 0.38864 0.00000 1.00000
  Au3 Au 0.61136 0.61136 0.72357 1.00000
  Au4 Au 0.38864 0.11220 0.00000 1.00000
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