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Ti4IrOs3

Alexandria ALEX

Alex-ID: agm017247759 · Space group: Pmmm (#47)

Basic Information

Formula
Ti4IrOs3
Alex-ID
agm017247759
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
118.61
ų
Cell a
3.1277
Å
Cell b
4.3553
Å
Cell c
8.7068
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4IrOs3
Ti
4.00 · 50.0%
Ir
1.00 · 12.5%
Os
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.7395
eV/atom
Corrected total energy
-80.0460
eV
Raw total energy
-80.0460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

TiIr TiOs

Computed at

2025-01-25 08:14:54

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: agm017247759).

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 agm017247759
data_agm017247759
_cell_length_a     3.12774
_cell_length_b     4.35527
_cell_length_c     8.70680
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       118.60543
_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 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.24756 1.00000
  Ti3 Ti 0.50000 0.00000 0.50000 1.00000
  Ti4 Ti 0.50000 0.50000 0.75244 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.74862 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
  Os3 Os 0.00000 0.00000 0.25138 1.00000
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