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Dy4InAu7

Alexandria ALEX

Alex-ID: agm003667445 · Space group: C2/m (#12)

Basic Information

Formula
Dy4InAu7
Alex-ID
agm003667445
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.68
ų
Cell a
5.2037
Å
Cell b
8.2367
Å
Cell c
7.6142
Å
α angle
67.99
°
β angle
70.02
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4InAu7
Dy
4.00 · 33.3%
In
1.00 · 8.3%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1818
eV/atom
Formation energy
-0.6502
eV/atom
Corrected total energy
-51.9284
eV
Raw total energy
-51.9284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
6.5416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

DyAu2 DyInAu

Computed at

2022-04-20 09:00:41.840908

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: agm003667445).

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 agm003667445
data_agm003667445
_cell_length_a     5.20371
_cell_length_b     8.23672
_cell_length_c     7.61424
_cell_angle_alpha  67.99395
_cell_angle_beta   70.01894
_cell_angle_gamma  71.58574
_cell_volume       277.68029
_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 0.56025 0.26261 0.61689 1.00000
  Dy2 Dy 0.43975 0.73739 0.38311 1.00000
  Dy3 Dy 0.73935 0.74583 0.77548 1.00000
  Dy4 Dy 0.26065 0.25417 0.22452 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.80134 0.00834 0.38899 1.00000
  Au2 Au 0.19866 0.99166 0.61101 1.00000
  Au3 Au 0.06360 0.62390 0.24889 1.00000
  Au4 Au 0.93640 0.37610 0.75111 1.00000
  Au5 Au 0.31162 0.55435 0.82241 1.00000
  Au6 Au 0.50000 0.00000 0.00000 1.00000
  Au7 Au 0.68838 0.44565 0.17759 1.00000
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