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Tb2U2Pt15

Alexandria ALEX

Alex-ID: agm003301014 · Space group: R-3m (#166)

Basic Information

Formula
Tb2U2Pt15
Alex-ID
agm003301014
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
345.97
ų
Cell a
7.0881
Å
Cell b
7.0881
Å
Cell c
7.0881
Å
α angle
81.73
°
β angle
81.73
°
γ angle
81.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2U2Pt15
Tb
2.00 · 10.5%
U
2.00 · 10.5%
Pt
15.00 · 78.9%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
-0.5986
eV/atom
Corrected total energy
-134.5341
eV
Raw total energy
-134.5341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
21.8494
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Tb2UPt9 UPt8 TbUPt6

Computed at

2022-01-18 05:27:49.992851

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: agm003301014).

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 agm003301014
data_agm003301014
_cell_length_a     7.08810
_cell_length_b     7.08810
_cell_length_c     7.08810
_cell_angle_alpha  81.72704
_cell_angle_beta   81.72704
_cell_angle_gamma  81.72704
_cell_volume       345.97193
_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 0.35896 0.35896 0.35896 1.00000
  Tb2 Tb 0.64104 0.64104 0.64104 1.00000
  U1 U 0.08607 0.08607 0.08607 1.00000
  U2 U 0.91393 0.91393 0.91393 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pt4 Pt 0.00000 0.67764 0.32236 1.00000
  Pt5 Pt 0.67764 0.32236 0.00000 1.00000
  Pt6 Pt 0.32236 0.00000 0.67764 1.00000
  Pt7 Pt 0.32236 0.67764 0.00000 1.00000
  Pt8 Pt 0.67764 0.00000 0.32236 1.00000
  Pt9 Pt 0.00000 0.32236 0.67764 1.00000
  Pt10 Pt 0.16266 0.65884 0.65884 1.00000
  Pt11 Pt 0.65884 0.65884 0.16266 1.00000
  Pt12 Pt 0.65884 0.16266 0.65884 1.00000
  Pt13 Pt 0.83734 0.34116 0.34116 1.00000
  Pt14 Pt 0.34116 0.34116 0.83734 1.00000
  Pt15 Pt 0.34116 0.83734 0.34116 1.00000
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