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Dy(TmAu)2

Alexandria ALEX

Alex-ID: agm003407635 · Space group: P4/mbm (#127)

Basic Information

Formula
Dy(TmAu)2
Alex-ID
agm003407635
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
246.65
ų
Cell a
3.7672
Å
Cell b
8.0915
Å
Cell c
8.0915
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(TmAu)2
Dy
2.00 · 20.0%
Tm
4.00 · 40.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.7168
eV/atom
Corrected total energy
-47.3714
eV
Raw total energy
-47.3714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5849
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

DyTmAu TmAu

Computed at

2022-02-10 07:46:50.402369

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: agm003407635).

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 agm003407635
data_agm003407635
_cell_length_a     3.76719
_cell_length_b     8.09150
_cell_length_c     8.09150
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.64664
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.16113 0.66113 1.00000
  Tm2 Tm 0.50000 0.66113 0.83887 1.00000
  Tm3 Tm 0.50000 0.83887 0.33887 1.00000
  Tm4 Tm 0.50000 0.33887 0.16113 1.00000
  Au1 Au 0.00000 0.36576 0.86576 1.00000
  Au2 Au 0.00000 0.86576 0.63424 1.00000
  Au3 Au 0.00000 0.63424 0.13424 1.00000
  Au4 Au 0.00000 0.13424 0.36576 1.00000
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