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Tb3Pt

Alexandria ALEX

Alex-ID: agm003296478 · Space group: I-42m (#121)

Basic Information

Formula
Tb3Pt
Alex-ID
agm003296478
Elements
2
Sites
16
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
430.69
ų
Cell a
6.1137
Å
Cell b
8.9325
Å
Cell c
8.9325
Å
α angle
83.27
°
β angle
69.99
°
γ angle
69.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pt
Tb
12.00 · 75.0%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-0.6190
eV/atom
Corrected total energy
-89.8432
eV
Raw total energy
-89.8432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
24.4503
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB3_242_spg82

Decomposition

Tb3Pt

Computed at

2022-01-17 10:33:33.000411

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: agm003296478).

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 agm003296478
data_agm003296478
_cell_length_a     6.11375
_cell_length_b     8.93253
_cell_length_c     8.93253
_cell_angle_alpha  83.27447
_cell_angle_beta   69.98793
_cell_angle_gamma  69.98793
_cell_volume       430.68659
_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 0.34627 0.99946 0.80913 1.00000
  Tb2 Tb 0.15486 0.00054 0.19087 1.00000
  Tb3 Tb 0.84460 0.80913 0.00054 1.00000
  Tb4 Tb 0.65427 0.19087 0.99946 1.00000
  Tb5 Tb 0.50025 0.35647 0.64312 1.00000
  Tb6 Tb 0.49984 0.64353 0.35688 1.00000
  Tb7 Tb 0.85663 0.64312 0.64353 1.00000
  Tb8 Tb 0.14328 0.35688 0.35647 1.00000
  Tb9 Tb 0.99411 0.99964 0.59114 1.00000
  Tb10 Tb 0.58489 0.00036 0.40886 1.00000
  Tb11 Tb 0.41475 0.59114 0.00036 1.00000
  Tb12 Tb 0.00625 0.40886 0.99964 1.00000
  Pt1 Pt 0.00048 0.29384 0.70553 1.00000
  Pt2 Pt 0.99984 0.70616 0.29447 1.00000
  Pt3 Pt 0.29399 0.70553 0.70616 1.00000
  Pt4 Pt 0.70568 0.29447 0.29384 1.00000
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