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Tb6UHPt2

Alexandria ALEX

Alex-ID: agm007698372 · Space group: C2/m (#12)

Basic Information

Formula
Tb6UHPt2
Alex-ID
agm007698372
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.68
ų
Cell a
5.9483
Å
Cell b
5.9483
Å
Cell c
7.5874
Å
α angle
76.54
°
β angle
76.54
°
γ angle
102.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6UHPt2
Tb
6.00 · 60.0%
U
1.00 · 10.0%
H
1.00 · 10.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2744
eV/atom
Formation energy
-0.3958
eV/atom
Corrected total energy
-58.4557
eV
Raw total energy
-58.4557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
14.9866
Total magnetisation
3.6522
μB

Additional Information

Prototype ID

ABC2D6_584_spg1

Decomposition

Tb3Pt Tb2Pt TbH2 U

Computed at

2024-07-10 02:14:26.081799

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: agm007698372).

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 agm007698372
data_agm007698372
_cell_length_a     5.94828
_cell_length_b     5.94828
_cell_length_c     7.58743
_cell_angle_alpha  76.53777
_cell_angle_beta   76.53777
_cell_angle_gamma  102.20994
_cell_volume       243.68422
_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 0.30265 0.30265 0.96366 1.00000
  Tb2 Tb 0.87428 0.27626 0.72025 1.00000
  Tb3 Tb 0.72374 0.12572 0.27975 1.00000
  Tb4 Tb 0.27626 0.87428 0.72025 1.00000
  Tb5 Tb 0.12572 0.72374 0.27975 1.00000
  Tb6 Tb 0.69735 0.69735 0.03634 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.79037 0.79037 0.63155 1.00000
  Pt2 Pt 0.20963 0.20963 0.36845 1.00000
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