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HEAS Data Platform · Materials Science Database

Ti8ZnCo2Au

Alexandria ALEX

Alex-ID: agm064280554 · Space group: Pmmm (#47)

Basic Information

Formula
Ti8ZnCo2Au
Alex-ID
agm064280554
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
186.80
ų
Cell a
2.9848
Å
Cell b
5.9542
Å
Cell c
10.5110
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8ZnCo2Au
Ti
8.00 · 66.7%
Zn
1.00 · 8.3%
Co
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.2712
eV/atom
Corrected total energy
-85.2170
eV
Raw total energy
-85.2170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
9.3961
Total magnetisation
0.6003
μB

Additional Information

Prototype ID

ABC2D8_2290_spg47

Decomposition

Ti5(Zn2Co)2 Ti2Co Ti4ZnCo Ti3Au

Computed at

2025-02-13 10:41:33

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: agm064280554).

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 agm064280554
data_agm064280554
_cell_length_a     2.98484
_cell_length_b     5.95416
_cell_length_c     10.51100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.80364
_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 0.74681 0.68119 1.00000
  Ti2 Ti 0.50000 0.50000 0.14296 1.00000
  Ti3 Ti 0.00000 0.74681 0.31881 1.00000
  Ti4 Ti 0.00000 0.25319 0.31881 1.00000
  Ti5 Ti 0.50000 0.50000 0.85704 1.00000
  Ti6 Ti 0.00000 0.25319 0.68119 1.00000
  Ti7 Ti 0.50000 0.00000 0.14285 1.00000
  Ti8 Ti 0.50000 0.00000 0.85715 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.24888 0.00000 1.00000
  Co2 Co 0.00000 0.75112 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
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