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TbY(H3Pt)2

Alexandria ALEX

Alex-ID: agm007474184 · Space group: C2/c (#15)

Basic Information

Formula
TbY(H3Pt)2
Alex-ID
agm007474184
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
216.11
ų
Cell a
6.0531
Å
Cell b
6.0531
Å
Cell c
6.4262
Å
α angle
77.78
°
β angle
77.78
°
γ angle
102.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY(H3Pt)2
Tb
2.00 · 10.0%
Y
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.6438
eV/atom
Corrected total energy
-98.2950
eV
Raw total energy
-98.2950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
6.7234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

TbH3Pt YH3Pt

Computed at

2024-03-16 00:50:54.344163

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: agm007474184).

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 agm007474184
data_agm007474184
_cell_length_a     6.05313
_cell_length_b     6.05313
_cell_length_c     6.42617
_cell_angle_alpha  77.78379
_cell_angle_beta   77.78379
_cell_angle_gamma  102.70036
_cell_volume       216.11171
_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 0.41202 0.58798 0.25000 1.00000
  Tb2 Tb 0.58798 0.41202 0.75000 1.00000
  Y1 Y 0.84379 0.15621 0.25000 1.00000
  Y2 Y 0.15621 0.84379 0.75000 1.00000
  H1 H 0.44129 0.92299 0.38046 1.00000
  H2 H 0.07701 0.55871 0.11954 1.00000
  H3 H 0.55871 0.07701 0.61954 1.00000
  H4 H 0.92299 0.44129 0.88046 1.00000
  H5 H 0.16862 0.20285 0.48105 1.00000
  H6 H 0.79715 0.83138 0.01895 1.00000
  H7 H 0.83138 0.79715 0.51895 1.00000
  H8 H 0.20285 0.16862 0.98105 1.00000
  H9 H 0.56031 0.31453 0.11646 1.00000
  H10 H 0.68547 0.43969 0.38354 1.00000
  H11 H 0.43969 0.68547 0.88354 1.00000
  H12 H 0.31453 0.56031 0.61646 1.00000
  Pt1 Pt 0.06209 0.32611 0.67995 1.00000
  Pt2 Pt 0.67389 0.93791 0.82005 1.00000
  Pt3 Pt 0.93791 0.67389 0.32005 1.00000
  Pt4 Pt 0.32611 0.06209 0.17995 1.00000
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