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Tb2Zn3Pt

Alexandria ALEX

Alex-ID: agm003427842 · Space group: Fmmm (#69)

Basic Information

Formula
Tb2Zn3Pt
Alex-ID
agm003427842
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
242.43
ų
Cell a
5.6982
Å
Cell b
5.6982
Å
Cell c
8.8931
Å
α angle
113.32
°
β angle
113.32
°
γ angle
76.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Zn3Pt
Tb
4.00 · 33.3%
Zn
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.6310
eV/atom
Corrected total energy
-45.9471
eV
Raw total energy
-45.9471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
8.7249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

TbZnPt TbZn2

Computed at

2022-02-15 20:57:41.669578

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: agm003427842).

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 agm003427842
data_agm003427842
_cell_length_a     5.69819
_cell_length_b     5.69819
_cell_length_c     8.89306
_cell_angle_alpha  113.31995
_cell_angle_beta   113.31995
_cell_angle_gamma  76.37064
_cell_volume       242.43295
_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 0.75000 0.25000 0.50000 1.00000
  Tb2 Tb 0.74210 0.25790 0.00000 1.00000
  Tb3 Tb 0.25000 0.75000 0.50000 1.00000
  Tb4 Tb 0.25790 0.74210 0.00000 1.00000
  Zn1 Zn 0.83503 0.83503 0.16496 1.00000
  Zn2 Zn 0.67007 0.67007 0.83504 1.00000
  Zn3 Zn 0.16497 0.16497 0.83504 1.00000
  Zn4 Zn 0.32993 0.32993 0.16496 1.00000
  Zn5 Zn 0.16483 0.16483 0.32966 1.00000
  Zn6 Zn 0.83517 0.83517 0.67034 1.00000
  Pt1 Pt 0.66573 0.66573 0.33147 1.00000
  Pt2 Pt 0.33427 0.33427 0.66853 1.00000
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