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TbPr(H3Pt)2

Alexandria ALEX

Alex-ID: agm007709241 · Space group: C2/c (#15)

Basic Information

Formula
TbPr(H3Pt)2
Alex-ID
agm007709241
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
227.02
ų
Cell a
6.1998
Å
Cell b
6.1998
Å
Cell c
6.4470
Å
α angle
77.53
°
β angle
77.53
°
γ angle
102.56
°

Composition

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

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.6608
eV/atom
Corrected total energy
-95.2784
eV
Raw total energy
-95.2784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
6.8798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_574_spg15

Decomposition

TbH3Pt PrH4Pt TbH3 TbPt2

Computed at

2024-05-14 00:42:51.462959

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: agm007709241).

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 agm007709241
data_agm007709241
_cell_length_a     6.19978
_cell_length_b     6.19978
_cell_length_c     6.44697
_cell_angle_alpha  77.53257
_cell_angle_beta   77.53257
_cell_angle_gamma  102.55709
_cell_volume       227.01553
_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 0.41221 0.58779 0.25000 1.00000
  Tb2 Tb 0.58779 0.41221 0.75000 1.00000
  Pr1 Pr 0.84415 0.15585 0.25000 1.00000
  Pr2 Pr 0.15585 0.84415 0.75000 1.00000
  H1 H 0.43803 0.91788 0.37587 1.00000
  H2 H 0.08212 0.56197 0.12413 1.00000
  H3 H 0.56197 0.08212 0.62413 1.00000
  H4 H 0.91788 0.43803 0.87587 1.00000
  H5 H 0.16450 0.21147 0.47686 1.00000
  H6 H 0.78853 0.83550 0.02314 1.00000
  H7 H 0.83550 0.78853 0.52314 1.00000
  H8 H 0.21147 0.16450 0.97686 1.00000
  H9 H 0.54584 0.31232 0.11901 1.00000
  H10 H 0.68768 0.45416 0.38099 1.00000
  H11 H 0.45416 0.68768 0.88099 1.00000
  H12 H 0.31232 0.54584 0.61901 1.00000
  Pt1 Pt 0.05584 0.32748 0.67654 1.00000
  Pt2 Pt 0.67252 0.94416 0.82346 1.00000
  Pt3 Pt 0.94416 0.67252 0.32346 1.00000
  Pt4 Pt 0.32748 0.05584 0.17654 1.00000
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