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Y2Zr2Tl2Co

Alexandria ALEX

Alex-ID: agm012929535 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Y2Zr2Tl2Co
Alex-ID
agm012929535
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.85
ų
Cell a
14.4734
Å
Cell b
14.4734
Å
Cell c
14.4734
Å
α angle
166.43
°
β angle
166.43
°
γ angle
19.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Zr2Tl2Co
Y
2.00 · 28.6%
Zr
2.00 · 28.6%
Tl
2.00 · 28.6%
Co
1.00 · 14.3%

Energy & Stability

Energy above hull
0.5129
eV/atom
Formation energy
0.1865
eV/atom
Corrected total energy
-40.5730
eV
Raw total energy
-40.5730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
5.5681
Total magnetisation
1.0782
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

YTl Zr7Co3 ZrCo

Computed at

2024-07-18 08:21:57.620075

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: agm012929535).

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 agm012929535
data_agm012929535
_cell_length_a     14.47343
_cell_length_b     14.47343
_cell_length_c     14.47343
_cell_angle_alpha  166.43187
_cell_angle_beta   166.43187
_cell_angle_gamma  19.23361
_cell_volume       166.85230
_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
  Y1 Y 0.69988 0.69988 0.00000 1.00000
  Y2 Y 0.30012 0.30012 0.00000 1.00000
  Zr1 Zr 0.87872 0.87872 0.00000 1.00000
  Zr2 Zr 0.12128 0.12128 0.00000 1.00000
  Tl1 Tl 0.55292 0.55292 0.00000 1.00000
  Tl2 Tl 0.44708 0.44708 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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