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Zr3Ti3Zn8

Alexandria ALEX

Alex-ID: agm005695617 · Space group: Immm (#71)

Basic Information

Formula
Zr3Ti3Zn8
Alex-ID
agm005695617
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
240.32
ų
Cell a
4.1577
Å
Cell b
9.5435
Å
Cell c
7.9858
Å
α angle
126.69
°
β angle
105.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Ti3Zn8
Zr
3.00 · 21.4%
Ti
3.00 · 21.4%
Zn
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-0.1562
eV/atom
Corrected total energy
-61.7422
eV
Raw total energy
-61.7422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
9.7674
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

ZrZn2 Ti3Zn2

Computed at

2023-06-29 11:29:58.327336

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: agm005695617).

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 agm005695617
data_agm005695617
_cell_length_a     4.15768
_cell_length_b     9.54354
_cell_length_c     7.98583
_cell_angle_alpha  126.69315
_cell_angle_beta   105.08880
_cell_angle_gamma  90.00000
_cell_volume       240.31891
_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 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.20486 0.20486 0.40971 1.00000
  Zr3 Zr 0.79514 0.79514 0.59029 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.82253 0.00000 1.00000
  Ti3 Ti 1.00000 0.17747 1.00000 1.00000
  Zn1 Zn 0.35481 0.07909 0.70961 1.00000
  Zn2 Zn 0.64520 0.92091 0.29039 1.00000
  Zn3 Zn 0.35480 0.63053 0.70961 1.00000
  Zn4 Zn 0.64520 0.36947 0.29039 1.00000
  Zn5 Zn 0.15209 0.77830 0.30419 1.00000
  Zn6 Zn 0.84791 0.22170 0.69581 1.00000
  Zn7 Zn 0.15209 0.52589 0.30419 1.00000
  Zn8 Zn 0.84791 0.47411 0.69581 1.00000
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