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Ta3Mo2Ir

Alexandria ALEX

Alex-ID: agm020713069 · Space group: Cmmm (#65)

Basic Information

Formula
Ta3Mo2Ir
Alex-ID
agm020713069
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
199.93
ų
Cell a
7.2081
Å
Cell b
7.2081
Å
Cell c
6.4185
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Mo2Ir
Ta
6.00 · 50.0%
Mo
4.00 · 33.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.3643
eV/atom
Corrected total energy
-136.5334
eV
Raw total energy
-136.5334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
4.8226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Ta3Mo2Ir

Computed at

2024-12-31 11:32:05

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: agm020713069).

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 agm020713069
data_agm020713069
_cell_length_a     7.20809
_cell_length_b     7.20809
_cell_length_c     6.41845
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16444
_cell_volume       199.92861
_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
  Ta1 Ta 0.83473 0.16527 0.24478 1.00000
  Ta2 Ta 0.50000 0.50000 0.75363 1.00000
  Ta3 Ta 0.16527 0.83473 0.75522 1.00000
  Ta4 Ta 0.83473 0.16527 0.75522 1.00000
  Ta5 Ta 0.16527 0.83473 0.24478 1.00000
  Ta6 Ta 0.50000 0.50000 0.24637 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.00000 0.00000 1.00000
  Mo3 Mo 0.33272 0.66728 0.00000 1.00000
  Mo4 Mo 0.66728 0.33272 0.00000 1.00000
  Ir1 Ir 0.33317 0.66683 0.50000 1.00000
  Ir2 Ir 0.66683 0.33317 0.50000 1.00000
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