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TcNi4Os

Alexandria ALEX

Alex-ID: agm005822136 · Space group: C2/m (#12)

Basic Information

Formula
TcNi4Os
Alex-ID
agm005822136
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.81
ų
Cell a
3.6870
Å
Cell b
8.0319
Å
Cell c
7.7190
Å
α angle
42.61
°
β angle
103.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcNi4Os
Tc
2.00 · 16.7%
Ni
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
0.0582
eV/atom
Corrected total energy
-88.7643
eV
Raw total energy
-88.7643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
15.1289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1222_spg12

Decomposition

Tc3Ni TcOs3 Ni

Computed at

2023-08-05 03:54:34.009515

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: agm005822136).

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 agm005822136
data_agm005822136
_cell_length_a     3.68695
_cell_length_b     8.03192
_cell_length_c     7.71902
_cell_angle_alpha  42.61092
_cell_angle_beta   103.81704
_cell_angle_gamma  90.00012
_cell_volume       144.80792
_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
  Tc1 Tc 0.25166 0.25002 0.99998 1.00000
  Tc2 Tc 0.74834 0.74998 0.00002 1.00000
  Ni1 Ni 0.16685 0.66907 0.83221 1.00000
  Ni2 Ni 0.33466 0.83090 0.16782 1.00000
  Ni3 Ni 0.83315 0.33093 0.16779 1.00000
  Ni4 Ni 0.66534 0.16910 0.83218 1.00000
  Ni5 Ni 0.58600 0.58216 0.66673 1.00000
  Ni6 Ni 0.91922 0.91793 0.33318 1.00000
  Ni7 Ni 0.41400 0.41784 0.33327 1.00000
  Ni8 Ni 0.08078 0.08207 0.66682 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
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