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TbNd(SiPt)4

Alexandria ALEX

Alex-ID: agm022086972 · Space group: P4mm (#99)

Basic Information

Formula
TbNd(SiPt)4
Alex-ID
agm022086972
Elements
4
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
177.49
ų
Cell a
4.2533
Å
Cell b
4.2533
Å
Cell c
9.8111
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd(SiPt)4
Tb
1.00 · 10.0%
Nd
1.00 · 10.0%
Si
4.00 · 40.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-1.0884
eV/atom
Corrected total energy
-66.3332
eV
Raw total energy
-66.3332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4_102_spg6

Decomposition

Nd(SiPt)2 Tb(SiPt)2

Computed at

2024-11-28 01:47:08.901472

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: agm022086972).

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 agm022086972
data_agm022086972
_cell_length_a     4.25327
_cell_length_b     4.25327
_cell_length_c     9.81106
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.48502
_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 0.25431 1.00000
  Nd1 Nd 0.50000 0.50000 0.74532 1.00000
  Si1 Si 0.50000 0.00000 0.49769 1.00000
  Si2 Si 0.00000 0.50000 0.49769 1.00000
  Si3 Si 0.00000 0.00000 0.86941 1.00000
  Si4 Si 0.50000 0.50000 0.13256 1.00000
  Pt1 Pt 0.00000 0.00000 0.62058 1.00000
  Pt2 Pt 0.50000 0.50000 0.37651 1.00000
  Pt3 Pt 0.50000 0.00000 0.00295 1.00000
  Pt4 Pt 0.00000 0.50000 0.00295 1.00000
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