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Tb2Cu3Pt

Alexandria ALEX

Alex-ID: agm003427827 · Space group: Fmmm (#69)

Basic Information

Formula
Tb2Cu3Pt
Alex-ID
agm003427827
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
229.02
ų
Cell a
5.5752
Å
Cell b
5.5752
Å
Cell c
8.6207
Å
α angle
112.36
°
β angle
112.36
°
γ angle
79.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Cu3Pt
Tb
4.00 · 33.3%
Cu
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-0.4842
eV/atom
Corrected total energy
-61.4756
eV
Raw total energy
-61.4756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
9.3130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_194_spg69

Decomposition

Tb2Cu7 TbCu2 TbPt

Computed at

2022-02-12 23:59:27.157176

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: agm003427827).

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 agm003427827
data_agm003427827
_cell_length_a     5.57522
_cell_length_b     5.57522
_cell_length_c     8.62070
_cell_angle_alpha  112.35914
_cell_angle_beta   112.35914
_cell_angle_gamma  79.83852
_cell_volume       229.02338
_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 0.74734 0.25266 0.00000 1.00000
  Tb3 Tb 0.25000 0.75000 0.50000 1.00000
  Tb4 Tb 0.25266 0.74734 0.00000 1.00000
  Cu1 Cu 0.83800 0.83800 0.16157 1.00000
  Cu2 Cu 0.67643 0.67643 0.83843 1.00000
  Cu3 Cu 0.16200 0.16200 0.83843 1.00000
  Cu4 Cu 0.32357 0.32357 0.16157 1.00000
  Cu5 Cu 0.16310 0.16310 0.32619 1.00000
  Cu6 Cu 0.83690 0.83690 0.67381 1.00000
  Pt1 Pt 0.66619 0.66619 0.33238 1.00000
  Pt2 Pt 0.33381 0.33381 0.66762 1.00000
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