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TiZnTc

Alexandria ALEX

Alex-ID: agm005690852 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TiZnTc
Alex-ID
agm005690852
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
90.72
ų
Cell a
4.3609
Å
Cell b
2.7911
Å
Cell c
7.8598
Å
α angle
108.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZnTc
Ti
2.00 · 33.3%
Zn
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-0.2125
eV/atom
Corrected total energy
-40.3534
eV
Raw total energy
-40.3534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.4748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_295_spg59

Decomposition

Ti6ZnTc5 Ti3Tc5 Zn7Tc

Computed at

2023-06-18 13:42:39.789862

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: agm005690852).

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 agm005690852
data_agm005690852
_cell_length_a     4.36088
_cell_length_b     2.79106
_cell_length_c     7.85984
_cell_angle_alpha  108.50176
_cell_angle_beta   89.99984
_cell_angle_gamma  90.00170
_cell_volume       90.72126
_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 0.34685 0.27009 0.16594 1.00000
  Ti2 Ti 0.84690 0.71961 0.65758 1.00000
  Zn1 Zn 0.84692 0.54779 0.00233 1.00000
  Zn2 Zn 0.34696 0.44261 0.82121 1.00000
  Tc1 Tc 0.34680 0.87411 0.48643 1.00000
  Tc2 Tc 0.84679 0.11533 0.33714 1.00000
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