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TiZnPt

Alexandria ALEX

Alex-ID: agm017496333 · Space group: Cmcm (#63)

Basic Information

Formula
TiZnPt
Alex-ID
agm017496333
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
94.03
ų
Cell a
4.6980
Å
Cell b
4.6980
Å
Cell c
5.2135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZnPt
Ti
2.00 · 33.3%
Zn
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6976
eV/atom
Corrected total energy
-34.7082
eV
Raw total energy
-34.7082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
3.0718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1_spg63

Decomposition

TiZnPt

Computed at

2024-10-02 10:49:44.610930

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: agm017496333).

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 agm017496333
data_agm017496333
_cell_length_a     4.69798
_cell_length_b     4.69798
_cell_length_c     5.21352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.19591
_cell_volume       94.03171
_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 0.29985 0.70015 0.75000 1.00000
  Ti2 Ti 0.70015 0.29985 0.25000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.37959 0.62041 0.25000 1.00000
  Pt2 Pt 0.62041 0.37959 0.75000 1.00000
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