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TbDy3Pt8

Alexandria ALEX

Alex-ID: agm006016841 · Space group: P3m1 (#156)

Basic Information

Formula
TbDy3Pt8
Alex-ID
agm006016841
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
228.79
ų
Cell a
5.4552
Å
Cell b
5.4552
Å
Cell c
8.8774
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy3Pt8
Tb
1.00 · 8.3%
Dy
3.00 · 25.0%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-1.0406
eV/atom
Corrected total energy
-79.6349
eV
Raw total energy
-79.6349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

DyPt2 TbPt2

Computed at

2023-09-12 20:51:51

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: agm006016841).

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 agm006016841
data_agm006016841
_cell_length_a     5.45525
_cell_length_b     5.45525
_cell_length_c     8.87742
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       228.79493
_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 0.56531 1.00000
  Dy1 Dy 0.66667 0.33333 0.43442 1.00000
  Dy2 Dy 0.66667 0.33333 0.06489 1.00000
  Dy3 Dy 0.00000 0.00000 0.93555 1.00000
  Pt1 Pt 0.33333 0.66667 0.49993 1.00000
  Pt2 Pt 0.33333 0.66667 0.99988 1.00000
  Pt3 Pt 0.50257 0.00514 0.75025 1.00000
  Pt4 Pt 0.50257 0.49743 0.75025 1.00000
  Pt5 Pt 0.99486 0.49743 0.75025 1.00000
  Pt6 Pt 0.16416 0.32833 0.24977 1.00000
  Pt7 Pt 0.16416 0.83584 0.24977 1.00000
  Pt8 Pt 0.67167 0.83584 0.24977 1.00000
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