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ZrTi4Os5

Alexandria ALEX

Alex-ID: agm006111290 · Space group: P4/mmm (#123)

Basic Information

Formula
ZrTi4Os5
Alex-ID
agm006111290
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
153.56
ų
Cell a
3.1253
Å
Cell b
3.1253
Å
Cell c
15.7217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTi4Os5
Zr
1.00 · 10.0%
Ti
4.00 · 40.0%
Os
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.6472
eV/atom
Corrected total energy
-102.7486
eV
Raw total energy
-102.7485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
2.1647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

TiOs ZrOs

Computed at

2023-10-18 06:56:53

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: agm006111290).

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 agm006111290
data_agm006111290
_cell_length_a     3.12526
_cell_length_b     3.12526
_cell_length_c     15.72169
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.55759
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.20679 1.00000
  Ti2 Ti 0.00000 0.00000 0.40233 1.00000
  Ti3 Ti 0.00000 0.00000 0.59767 1.00000
  Ti4 Ti 0.00000 0.00000 0.79321 1.00000
  Os1 Os 0.50000 0.50000 0.11070 1.00000
  Os2 Os 0.50000 0.50000 0.30495 1.00000
  Os3 Os 0.50000 0.50000 0.50000 1.00000
  Os4 Os 0.50000 0.50000 0.69505 1.00000
  Os5 Os 0.50000 0.50000 0.88930 1.00000
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