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TbZn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007620779 · Space group: P1 (#1)

Basic Information

Formula
TbZn(H4Pt)2
Alex-ID
agm007620779
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.08
ų
Cell a
4.5998
Å
Cell b
6.1791
Å
Cell c
5.4802
Å
α angle
69.75
°
β angle
65.26
°
γ angle
91.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZn(H4Pt)2
Tb
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
-0.2666
eV/atom
Corrected total energy
-47.2039
eV
Raw total energy
-47.2039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1474_spg2

Decomposition

TbH5Pt H2 ZnPt

Computed at

2024-03-06 00:44:36.134430

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: agm007620779).

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 agm007620779
data_agm007620779
_cell_length_a     4.59979
_cell_length_b     6.17914
_cell_length_c     5.48025
_cell_angle_alpha  69.74765
_cell_angle_beta   65.25845
_cell_angle_gamma  91.39435
_cell_volume       130.07629
_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 0.90584 0.44032 0.56081 1.00000
  Zn1 Zn 0.08162 0.96972 0.07445 1.00000
  H1 H 0.74496 0.73785 0.27407 1.00000
  H2 H 0.45237 0.44458 0.16729 1.00000
  H3 H 0.38872 0.40154 0.61163 1.00000
  H4 H 0.93531 0.22180 0.29278 1.00000
  H5 H 0.00695 0.65050 0.82080 1.00000
  H6 H 0.28760 0.79329 0.24497 1.00000
  H7 H 0.83508 0.01274 0.75677 1.00000
  H8 H 0.51365 0.70270 0.75545 1.00000
  Pt1 Pt 0.64428 0.73342 0.99102 1.00000
  Pt2 Pt 0.20361 0.39153 0.94995 1.00000
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