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Dy3TmAu3

Alexandria ALEX

Alex-ID: agm003545310 · Space group: C2/m (#12)

Basic Information

Formula
Dy3TmAu3
Alex-ID
agm003545310
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.95
ų
Cell a
7.1682
Å
Cell b
7.1682
Å
Cell c
7.0707
Å
α angle
84.71
°
β angle
84.71
°
γ angle
87.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3TmAu3
Dy
6.00 · 42.9%
Tm
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-0.6604
eV/atom
Corrected total energy
-65.4748
eV
Raw total energy
-65.4748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0405
eV
DOS at Fermi level
9.2270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_290_spg12

Decomposition

DyTmAu DyAu

Computed at

2022-03-24 16:15:53.859469

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: agm003545310).

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 agm003545310
data_agm003545310
_cell_length_a     7.16825
_cell_length_b     7.16825
_cell_length_c     7.07074
_cell_angle_alpha  84.70647
_cell_angle_beta   84.70647
_cell_angle_gamma  87.28609
_cell_volume       359.95231
_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 0.69379 0.69379 0.50407 1.00000
  Dy2 Dy 0.19798 0.80202 0.50000 1.00000
  Dy3 Dy 0.80202 0.19798 0.50000 1.00000
  Dy4 Dy 0.27872 0.72128 0.00000 1.00000
  Dy5 Dy 0.72128 0.27872 0.00000 1.00000
  Dy6 Dy 0.30621 0.30621 0.49593 1.00000
  Tm1 Tm 0.76577 0.76577 0.97356 1.00000
  Tm2 Tm 0.23423 0.23423 0.02644 1.00000
  Au1 Au 0.95737 0.95737 0.21291 1.00000
  Au2 Au 0.00143 0.49274 0.74339 1.00000
  Au3 Au 0.49274 0.00143 0.74339 1.00000
  Au4 Au 0.99857 0.50726 0.25661 1.00000
  Au5 Au 0.50726 0.99857 0.25661 1.00000
  Au6 Au 0.04263 0.04263 0.78709 1.00000
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