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Tb3Zn7Pt4

Alexandria ALEX

Alex-ID: agm005695318 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Zn7Pt4
Alex-ID
agm005695318
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.11
ų
Cell a
4.3545
Å
Cell b
7.9753
Å
Cell c
8.3499
Å
α angle
69.00
°
β angle
74.89
°
γ angle
74.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Zn7Pt4
Tb
3.00 · 21.4%
Zn
7.00 · 50.0%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.7235
eV/atom
Corrected total energy
-57.3260
eV
Raw total energy
-57.3260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

TbZnPt Tb2Zn17 Tb(Zn2Pt)2

Computed at

2023-06-29 17:48:50.724311

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: agm005695318).

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 agm005695318
data_agm005695318
_cell_length_a     4.35445
_cell_length_b     7.97526
_cell_length_c     8.34987
_cell_angle_alpha  69.00211
_cell_angle_beta   74.88545
_cell_angle_gamma  74.15728
_cell_volume       256.11305
_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 0.29583 0.19580 0.21253 1.00000
  Tb2 Tb 0.70417 0.80420 0.78747 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.32796 0.82735 0.51673 1.00000
  Zn2 Zn 0.49657 0.19593 0.81093 1.00000
  Zn3 Zn 0.85567 0.36581 0.92286 1.00000
  Zn4 Zn 0.67204 0.17265 0.48327 1.00000
  Zn5 Zn 0.14433 0.63419 0.07714 1.00000
  Zn6 Zn 0.00000 0.00000 0.00000 1.00000
  Zn7 Zn 0.50343 0.80407 0.18907 1.00000
  Pt1 Pt 0.66086 0.46152 0.21677 1.00000
  Pt2 Pt 0.33914 0.53848 0.78323 1.00000
  Pt3 Pt 0.88185 0.90354 0.33275 1.00000
  Pt4 Pt 0.11815 0.09646 0.66725 1.00000
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