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AcTiNbIr2

Alexandria ALEX

Alex-ID: agm005017586 · Space group: I-4m2 (#119)

Basic Information

Formula
AcTiNbIr2
Alex-ID
agm005017586
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
107.73
ų
Cell a
4.4572
Å
Cell b
4.4572
Å
Cell c
6.2718
Å
α angle
110.81
°
β angle
110.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTiNbIr2
Ac
1.00 · 20.0%
Ti
1.00 · 20.0%
Nb
1.00 · 20.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.6568
eV/atom
Corrected total energy
-43.0789
eV
Raw total energy
-43.0789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
4.1414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_49_spg119

Decomposition

Ti5NbIr6 Ti2NbIr3 Ac2Ir Nb3Ir

Computed at

2022-07-05 04:45:13.600279

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: agm005017586).

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 agm005017586
data_agm005017586
_cell_length_a     4.45721
_cell_length_b     4.45721
_cell_length_c     6.27183
_cell_angle_alpha  110.81401
_cell_angle_beta   110.81401
_cell_angle_gamma  90.00000
_cell_volume       107.72539
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.75000 0.25000 0.50000 1.00000
  Ir1 Ir 0.62788 0.62788 0.25576 1.00000
  Ir2 Ir 0.37212 0.37212 0.74424 1.00000
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