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Tb(CuPt2)4

Alexandria ALEX

Alex-ID: agm003671765 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb(CuPt2)4
Alex-ID
agm003671765
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
202.13
ų
Cell a
5.0616
Å
Cell b
6.8073
Å
Cell c
6.8073
Å
α angle
82.06
°
β angle
68.17
°
γ angle
68.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(CuPt2)4
Tb
1.00 · 7.7%
Cu
4.00 · 30.8%
Pt
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-0.3019
eV/atom
Corrected total energy
-73.9011
eV
Raw total energy
-73.9011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

CuPt3 CuPt TbPt3

Computed at

2022-04-20 21:18:36.756759

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: agm003671765).

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 agm003671765
data_agm003671765
_cell_length_a     5.06158
_cell_length_b     6.80728
_cell_length_c     6.80728
_cell_angle_alpha  82.05525
_cell_angle_beta   68.17474
_cell_angle_gamma  68.17474
_cell_volume       202.13033
_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 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 1.00000 0.34510 0.65490 1.00000
  Pt2 Pt 0.00000 0.65490 0.34510 1.00000
  Pt3 Pt 0.34510 0.65490 0.65490 1.00000
  Pt4 Pt 0.65490 0.34510 0.34510 1.00000
  Pt5 Pt 0.50000 0.78081 0.21919 1.00000
  Pt6 Pt 0.50000 0.21919 0.78081 1.00000
  Pt7 Pt 0.28081 0.21919 0.21919 1.00000
  Pt8 Pt 0.71919 0.78081 0.78081 1.00000
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