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TbHg(H3Pt)2

Alexandria ALEX

Alex-ID: agm007707952 · Space group: C2/c (#15)

Basic Information

Formula
TbHg(H3Pt)2
Alex-ID
agm007707952
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
213.33
ų
Cell a
6.4794
Å
Cell b
6.4794
Å
Cell c
6.7657
Å
α angle
61.67
°
β angle
61.67
°
γ angle
65.45
°

Composition

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

Energy & Stability

Energy above hull
0.1334
eV/atom
Formation energy
-0.2775
eV/atom
Corrected total energy
-78.7647
eV
Raw total energy
-78.7647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_430_spg15

Decomposition

TbH3Pt HgH4 Tb(HPt)3 Hg

Computed at

2024-03-21 09:10:52.878548

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: agm007707952).

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 agm007707952
data_agm007707952
_cell_length_a     6.47939
_cell_length_b     6.47939
_cell_length_c     6.76571
_cell_angle_alpha  61.66785
_cell_angle_beta   61.66785
_cell_angle_gamma  65.44727
_cell_volume       213.32560
_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 0.30676 0.69324 0.25000 1.00000
  Tb2 Tb 0.69324 0.30676 0.75000 1.00000
  Hg1 Hg 0.85788 0.14212 0.25000 1.00000
  Hg2 Hg 0.14212 0.85788 0.75000 1.00000
  H1 H 0.49181 0.91002 0.30736 1.00000
  H2 H 0.08998 0.50819 0.19264 1.00000
  H3 H 0.50819 0.08998 0.69264 1.00000
  H4 H 0.91002 0.49181 0.80736 1.00000
  H5 H 0.18646 0.30683 0.51387 1.00000
  H6 H 0.69317 0.81354 0.98613 1.00000
  H7 H 0.81354 0.69317 0.48613 1.00000
  H8 H 0.30683 0.18646 0.01387 1.00000
  H9 H 0.51744 0.33398 0.14856 1.00000
  H10 H 0.66602 0.48256 0.35144 1.00000
  H11 H 0.48256 0.66602 0.85144 1.00000
  H12 H 0.33398 0.51744 0.64856 1.00000
  Pt1 Pt 0.20158 0.28225 0.77213 1.00000
  Pt2 Pt 0.71775 0.79842 0.72787 1.00000
  Pt3 Pt 0.79842 0.71775 0.22787 1.00000
  Pt4 Pt 0.28225 0.20158 0.27213 1.00000
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