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TiZn(H3Pt)2

Alexandria ALEX

Alex-ID: agm007707349 · Space group: C2/c (#15)

Basic Information

Formula
TiZn(H3Pt)2
Alex-ID
agm007707349
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
180.25
ų
Cell a
5.3430
Å
Cell b
5.3435
Å
Cell c
6.9398
Å
α angle
99.63
°
β angle
99.63
°
γ angle
108.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZn(H3Pt)2
Ti
2.00 · 10.0%
Zn
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
-0.1704
eV/atom
Corrected total energy
-84.9831
eV
Raw total energy
-84.9831
eV

Electronic Structure

Indirect band gap
0.0667
eV
Direct band gap
0.1876
eV
DOS at Fermi level
4.0219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_174_spg15

Decomposition

TiH2 ZnPt H2 TiPt3

Computed at

2025-05-27 05:20:27

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: agm007707349).

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 agm007707349
data_agm007707349
_cell_length_a     5.34296
_cell_length_b     5.34353
_cell_length_c     6.93978
_cell_angle_alpha  99.62757
_cell_angle_beta   99.62574
_cell_angle_gamma  108.32158
_cell_volume       180.25408
_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 0.59423 0.40576 0.75003 1.00000
  Ti2 Ti 0.40577 0.59424 0.24997 1.00000
  Zn1 Zn 0.12362 0.87660 0.74987 1.00000
  Zn2 Zn 0.87638 0.12340 0.25013 1.00000
  H1 H 0.51958 0.04111 0.84747 1.00000
  H2 H 0.95904 0.48072 0.65265 1.00000
  H3 H 0.48042 0.95889 0.15253 1.00000
  H4 H 0.04096 0.51928 0.34735 1.00000
  H5 H 0.80891 0.77780 0.97236 1.00000
  H6 H 0.22226 0.19118 0.52767 1.00000
  H7 H 0.19109 0.22220 0.02764 1.00000
  H8 H 0.77774 0.80882 0.47233 1.00000
  H9 H 0.37924 0.61345 0.55524 1.00000
  H10 H 0.38659 0.62081 0.94483 1.00000
  H11 H 0.62076 0.38655 0.44476 1.00000
  H12 H 0.61341 0.37919 0.05517 1.00000
  Pt1 Pt 0.90650 0.63131 0.14963 1.00000
  Pt2 Pt 0.36867 0.09349 0.35035 1.00000
  Pt3 Pt 0.09350 0.36869 0.85037 1.00000
  Pt4 Pt 0.63133 0.90651 0.64965 1.00000
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