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Ti2Cr2Ni

Alexandria ALEX

Alex-ID: agm013606956 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti2Cr2Ni
Alex-ID
agm013606956
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
66.17
ų
Cell a
7.8085
Å
Cell b
7.8085
Å
Cell c
7.8085
Å
α angle
158.10
°
β angle
158.10
°
γ angle
31.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Cr2Ni
Ti
2.00 · 40.0%
Cr
2.00 · 40.0%
Ni
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.1892
eV/atom
Corrected total energy
-41.7663
eV
Raw total energy
-41.7663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
3.6596
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_27_spg139

Decomposition

TiCr2 TiNi

Computed at

2025-04-16 18:24:45

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: agm013606956).

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 agm013606956
data_agm013606956
_cell_length_a     7.80854
_cell_length_b     7.80854
_cell_length_c     7.80854
_cell_angle_alpha  158.10409
_cell_angle_beta   158.10409
_cell_angle_gamma  31.16000
_cell_volume       66.16687
_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 0.60185 0.60185 0.00000 1.00000
  Ti2 Ti 0.39815 0.39815 0.00000 1.00000
  Cr1 Cr 0.79407 0.79407 0.00000 1.00000
  Cr2 Cr 0.20593 0.20593 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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