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HEAS Data Platform · Materials Science Database

Ti2NiMo

Alexandria ALEX

Alex-ID: agm002897553 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Ti2NiMo
Alex-ID
agm002897553
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
126.27
ų
Cell a
3.7551
Å
Cell b
3.7551
Å
Cell c
9.3402
Å
α angle
78.40
°
β angle
78.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2NiMo
Ni
2.00 · 25.0%
Mo
2.00 · 25.0%
Ti
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7025
eV/atom
Formation energy
0.4148
eV/atom
Corrected total energy
-61.4916
eV
Raw total energy
-61.4916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
9.6675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ti2NiMo

Computed at

2016-12-17 04:35:34

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: agm002897553).

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 agm002897553
data_agm002897553
_cell_length_a     3.75512
_cell_length_b     3.75512
_cell_length_c     9.34022
_cell_angle_alpha  78.40346
_cell_angle_beta   78.40346
_cell_angle_gamma  90.00000
_cell_volume       126.27146
_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
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.62527 0.12500 0.25000 1.00000
  Ti2 Ti 0.12473 0.62500 0.25000 1.00000
  Ti3 Ti 0.37500 0.37473 0.75000 1.00000
  Ti4 Ti 0.87500 0.87527 0.75000 1.00000
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