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TaMnNi

Alexandria ALEX

Alex-ID: agm005698418 · Space group: Imma (#74)

Basic Information

Formula
TaMnNi
Alex-ID
agm005698418
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
78.23
ų
Cell a
4.8327
Å
Cell b
4.8327
Å
Cell c
4.8327
Å
α angle
87.88
°
β angle
122.12
°
γ angle
120.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMnNi
Ta
2.00 · 33.3%
Mn
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-0.1975
eV/atom
Corrected total energy
-54.7972
eV
Raw total energy
-54.7972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
6.7641
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

TaMn2 TaMn TaNi3

Computed at

2023-06-17 20:36:30.216078

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: agm005698418).

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 agm005698418
data_agm005698418
_cell_length_a     4.83268
_cell_length_b     4.83268
_cell_length_c     4.83268
_cell_angle_alpha  87.87609
_cell_angle_beta   122.12276
_cell_angle_gamma  120.35297
_cell_volume       78.23222
_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
  Ta1 Ta 0.25000 0.12743 0.87743 1.00000
  Ta2 Ta 0.75000 0.87257 0.12257 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
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