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TiZn2H6Pb

Alexandria ALEX

Alex-ID: agm007691446 · Space group: P-1 (#2)

Basic Information

Formula
TiZn2H6Pb
Alex-ID
agm007691446
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.89
ų
Cell a
4.2601
Å
Cell b
3.3810
Å
Cell c
11.2535
Å
α angle
56.50
°
β angle
71.78
°
γ angle
50.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZn2H6Pb
Ti
1.00 · 10.0%
Zn
2.00 · 20.0%
H
6.00 · 60.0%
Pb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2625
eV/atom
Formation energy
0.0622
eV/atom
Corrected total energy
-32.9757
eV
Raw total energy
-32.9757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0748
eV
DOS at Fermi level
1.7772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2671_spg2

Decomposition

ZnH2 TiH2 Pb

Computed at

2024-07-09 20:43:15.825636

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: agm007691446).

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 agm007691446
data_agm007691446
_cell_length_a     4.26012
_cell_length_b     3.38097
_cell_length_c     11.25354
_cell_angle_alpha  56.50333
_cell_angle_beta   71.78482
_cell_angle_gamma  50.36021
_cell_volume       103.89223
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.09088 0.93440 0.75301 1.00000
  Zn2 Zn 0.90912 0.06560 0.24699 1.00000
  H1 H 0.46906 0.60628 0.90179 1.00000
  H2 H 0.98397 0.45881 0.78814 1.00000
  H3 H 0.18531 0.19741 0.08118 1.00000
  H4 H 0.53094 0.39372 0.09821 1.00000
  H5 H 0.01603 0.54119 0.21186 1.00000
  H6 H 0.81469 0.80259 0.91882 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
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