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ZrTi2Zn

Alexandria ALEX

Alex-ID: agm005103740 · Space group: R3m (#160)

Basic Information

Formula
ZrTi2Zn
Alex-ID
agm005103740
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
74.18
ų
Cell a
3.0388
Å
Cell b
3.0388
Å
Cell c
9.4399
Å
α angle
80.74
°
β angle
80.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTi2Zn
Zr
1.00 · 25.0%
Ti
2.00 · 50.0%
Zn
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1786
eV/atom
Formation energy
0.0412
eV/atom
Corrected total energy
-25.4515
eV
Raw total energy
-25.4515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0711
eV
DOS at Fermi level
3.1681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_900_spg160

Decomposition

Ti ZrZn

Computed at

2022-07-06 23:54:12.712605

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: agm005103740).

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 agm005103740
data_agm005103740
_cell_length_a     3.03877
_cell_length_b     3.03877
_cell_length_c     9.43986
_cell_angle_alpha  80.73772
_cell_angle_beta   80.73772
_cell_angle_gamma  60.00000
_cell_volume       74.17509
_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
  Zr1 Zr 0.49985 0.49985 0.50044 1.00000
  Ti1 Ti 0.07912 0.07912 0.76265 1.00000
  Ti2 Ti 0.25437 0.25437 0.23688 1.00000
  Zn1 Zn 0.66666 0.66666 0.00003 1.00000
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