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Ti2Zn5Fe2

Alexandria ALEX

Alex-ID: agm009852800 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Zn5Fe2
Alex-ID
agm009852800
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.90
ų
Cell a
6.5408
Å
Cell b
6.5408
Å
Cell c
7.0058
Å
α angle
68.22
°
β angle
68.22
°
γ angle
26.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Zn5Fe2
Ti
2.00 · 22.2%
Zn
5.00 · 55.6%
Fe
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-0.1237
eV/atom
Corrected total energy
-40.2195
eV
Raw total energy
-40.2195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0619
eV
DOS at Fermi level
3.3495
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B2C5_220_spg12

Decomposition

TiFe2 Ti3Zn22 TiFe

Computed at

2024-04-20 05:09:46.524945

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: agm009852800).

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 agm009852800
data_agm009852800
_cell_length_a     6.54083
_cell_length_b     6.54083
_cell_length_c     7.00577
_cell_angle_alpha  68.22392
_cell_angle_beta   68.22392
_cell_angle_gamma  26.79501
_cell_volume       124.90468
_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 0.44902 0.44902 0.35098 1.00000
  Ti2 Ti 0.55098 0.55098 0.64902 1.00000
  Zn1 Zn 0.33527 0.33527 0.99062 1.00000
  Zn2 Zn 0.66473 0.66473 0.00938 1.00000
  Zn3 Zn 0.23008 0.23008 0.67064 1.00000
  Zn4 Zn 0.76992 0.76992 0.32936 1.00000
  Zn5 Zn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.10418 0.10418 0.34100 1.00000
  Fe2 Fe 0.89582 0.89582 0.65900 1.00000
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