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DyTm(SiAu)2

Alexandria ALEX

Alex-ID: agm052425397 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
DyTm(SiAu)2
Alex-ID
agm052425397
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
123.06
ų
Cell a
4.2711
Å
Cell b
4.2711
Å
Cell c
7.7896
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm(SiAu)2
Dy
1.00 · 16.7%
Tm
1.00 · 16.7%
Si
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.7952
eV/atom
Corrected total energy
-31.2470
eV
Raw total energy
-31.2470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Dy3(Si2Au)2 TmSiAu TmAu2

Computed at

2025-02-12 23:15:57

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: agm052425397).

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 agm052425397
data_agm052425397
_cell_length_a     4.27115
_cell_length_b     4.27115
_cell_length_c     7.78956
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       123.06460
_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 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.66667 0.33333 0.74571 1.00000
  Si2 Si 0.33333 0.66667 0.25429 1.00000
  Au1 Au 0.66667 0.33333 0.23943 1.00000
  Au2 Au 0.33333 0.66667 0.76057 1.00000
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