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TiMnNi6

Alexandria ALEX

Alex-ID: agm005753404 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TiMnNi6
Alex-ID
agm005753404
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
92.51
ų
Cell a
3.5820
Å
Cell b
5.0821
Å
Cell c
5.0821
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMnNi6
Ti
1.00 · 12.5%
Mn
1.00 · 12.5%
Ni
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.2810
eV/atom
Corrected total energy
-54.0155
eV
Raw total energy
-54.0155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.7855
Total magnetisation
4.8393
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

MnNi3 TiNi3

Computed at

2023-07-25 06:11:32.098111

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: agm005753404).

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 agm005753404
data_agm005753404
_cell_length_a     3.58195
_cell_length_b     5.08208
_cell_length_c     5.08208
_cell_angle_alpha  89.98779
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       92.51294
_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 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.74881 0.25119 1.00000
  Ni2 Ni 0.00000 0.25119 0.74881 1.00000
  Ni3 Ni 0.00000 0.74890 0.74890 1.00000
  Ni4 Ni 0.00000 0.25110 0.25110 1.00000
  Ni5 Ni 0.50000 0.50000 0.00000 1.00000
  Ni6 Ni 0.50000 0.00000 0.50000 1.00000
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