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Dy5TmAu6

Alexandria ALEX

Alex-ID: agm006106927 · Space group: Immm (#71)

Basic Information

Formula
Dy5TmAu6
Alex-ID
agm006106927
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
278.25
ų
Cell a
5.1035
Å
Cell b
7.1021
Å
Cell c
8.8357
Å
α angle
66.30
°
β angle
73.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5TmAu6
Tm
1.00 · 8.3%
Au
6.00 · 50.0%
Dy
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.8662
eV/atom
Corrected total energy
-57.5490
eV
Raw total energy
-57.5490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
5.6582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TmAu DyAu

Computed at

2023-08-26 04:32:14.211967

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: agm006106927).

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 agm006106927
data_agm006106927
_cell_length_a     5.10354
_cell_length_b     7.10214
_cell_length_c     8.83573
_cell_angle_alpha  66.30252
_cell_angle_beta   73.19435
_cell_angle_gamma  90.00053
_cell_volume       278.25374
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.83519 0.58747 0.32990 1.00000
  Au2 Au 0.83512 0.08261 0.32992 1.00000
  Au3 Au 0.50003 0.75428 0.00002 1.00000
  Au4 Au 0.49997 0.24572 0.99998 1.00000
  Au5 Au 0.16488 0.91739 0.67008 1.00000
  Au6 Au 0.16481 0.41253 0.67010 1.00000
  Dy1 Dy 0.66692 0.16695 0.66602 1.00000
  Dy2 Dy 0.33342 0.33354 0.33305 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.66658 0.66646 0.66695 1.00000
  Dy5 Dy 0.33308 0.83305 0.33398 1.00000
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