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TbDy2Si2Pt7

Alexandria ALEX

Alex-ID: agm004591306 · Space group: C2/m (#12)

Basic Information

Formula
TbDy2Si2Pt7
Alex-ID
agm004591306
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.65
ų
Cell a
4.0412
Å
Cell b
4.0412
Å
Cell c
13.7962
Å
α angle
83.76
°
β angle
83.76
°
γ angle
89.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2Si2Pt7
Tb
1.00 · 8.3%
Dy
2.00 · 16.7%
Si
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-1.0927
eV/atom
Corrected total energy
-80.4141
eV
Raw total energy
-80.4141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

Dy3Si2Pt7 Tb3Si2Pt7

Computed at

2022-06-26 05:17:03.789237

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: agm004591306).

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 agm004591306
data_agm004591306
_cell_length_a     4.04120
_cell_length_b     4.04120
_cell_length_c     13.79624
_cell_angle_alpha  83.76425
_cell_angle_beta   83.76425
_cell_angle_gamma  89.47765
_cell_volume       222.65199
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.88228 0.88228 0.35701 1.00000
  Dy2 Dy 0.11772 0.11772 0.64299 1.00000
  Si1 Si 0.59615 0.59615 0.74182 1.00000
  Si2 Si 0.40385 0.40385 0.25818 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.36572 0.36572 0.42845 1.00000
  Pt3 Pt 0.63428 0.63428 0.57155 1.00000
  Pt4 Pt 0.93893 0.43940 0.16254 1.00000
  Pt5 Pt 0.43940 0.93893 0.16254 1.00000
  Pt6 Pt 0.56060 0.06107 0.83746 1.00000
  Pt7 Pt 0.06107 0.56060 0.83746 1.00000
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