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Ti5(Zn2Co)2

Alexandria ALEX

Alex-ID: agm005671019 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ti5(Zn2Co)2
Alex-ID
agm005671019
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
323.75
ų
Cell a
2.9696
Å
Cell b
6.8329
Å
Cell c
15.9552
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5(Zn2Co)2
Ti
10.00 · 45.5%
Zn
8.00 · 36.4%
Co
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3051
eV/atom
Corrected total energy
-124.3829
eV
Raw total energy
-124.3829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.4007
Total magnetisation
2.2799
μB

Additional Information

Prototype ID

A2B4C5_112_spg55

Decomposition

Ti5(Zn2Co)2

Computed at

2023-06-22 17:13:21.908327

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: agm005671019).

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 agm005671019
data_agm005671019
_cell_length_a     2.96964
_cell_length_b     6.83290
_cell_length_c     15.95519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.75109
_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 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Ti3 Ti 0.00000 0.23299 0.22042 1.00000
  Ti4 Ti 0.00000 0.76701 0.77958 1.00000
  Ti5 Ti 0.00000 0.73299 0.27958 1.00000
  Ti6 Ti 0.00000 0.26701 0.72042 1.00000
  Ti7 Ti 0.00000 0.36334 0.41885 1.00000
  Ti8 Ti 0.00000 0.63666 0.58115 1.00000
  Ti9 Ti 0.00000 0.86334 0.08115 1.00000
  Ti10 Ti 0.00000 0.13666 0.91885 1.00000
  Zn1 Zn 0.50000 0.29831 0.56967 1.00000
  Zn2 Zn 0.50000 0.70169 0.43033 1.00000
  Zn3 Zn 0.50000 0.79831 0.93033 1.00000
  Zn4 Zn 0.50000 0.20169 0.06967 1.00000
  Zn5 Zn 0.50000 0.44472 0.84992 1.00000
  Zn6 Zn 0.50000 0.55528 0.15008 1.00000
  Zn7 Zn 0.50000 0.94472 0.65008 1.00000
  Zn8 Zn 0.50000 0.05528 0.34992 1.00000
  Co1 Co 0.50000 0.44709 0.30789 1.00000
  Co2 Co 0.50000 0.55291 0.69211 1.00000
  Co3 Co 0.50000 0.94709 0.19211 1.00000
  Co4 Co 0.50000 0.05291 0.80789 1.00000
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