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Ti(MnNi)2

Alexandria ALEX

Alex-ID: agm002949005 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti(MnNi)2
Alex-ID
agm002949005
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
62.31
ų
Cell a
3.2181
Å
Cell b
3.2181
Å
Cell c
6.4328
Å
α angle
75.51
°
β angle
75.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(MnNi)2
Ni
2.00 · 40.0%
Mn
2.00 · 40.0%
Ti
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3641
eV/atom
Formation energy
0.0546
eV/atom
Corrected total energy
-37.5289
eV
Raw total energy
-37.5289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
5.4084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

TiMn2 TiNi3 Mn

Computed at

2016-12-11 00:36:00

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: agm002949005).

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 agm002949005
data_agm002949005
_cell_length_a     3.21815
_cell_length_b     3.21815
_cell_length_c     6.43280
_cell_angle_alpha  75.51445
_cell_angle_beta   75.51445
_cell_angle_gamma  90.00000
_cell_volume       62.31345
_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 0.40329 0.40329 0.19343 1.00000
  Ni2 Ni 0.59671 0.59671 0.80657 1.00000
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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