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TcNi4

Alexandria ALEX

Alex-ID: agm005544537 · Space group: Pbam (#55)

Basic Information

Formula
TcNi4
Alex-ID
agm005544537
Elements
2
Sites
10
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
128.94
ų
Cell a
4.0864
Å
Cell b
4.2559
Å
Cell c
7.4141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcNi4
Tc
2.00 · 20.0%
Ni
8.00 · 80.0%

Energy & Stability

Energy above hull
0.3807
eV/atom
Formation energy
0.3545
eV/atom
Corrected total energy
-63.4576
eV
Raw total energy
-63.4575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_447_spg55

Decomposition

Tc3Ni Ni

Computed at

2023-05-29 01:08:22.823712

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: agm005544537).

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 agm005544537
data_agm005544537
_cell_length_a     4.08643
_cell_length_b     4.25592
_cell_length_c     7.41415
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99929
_cell_angle_gamma  90.00000
_cell_volume       128.94330
_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 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.99999 0.51196 0.83570 1.00000
  Ni2 Ni 0.00001 0.01196 0.66430 1.00000
  Ni3 Ni 0.00001 0.48804 0.16430 1.00000
  Ni4 Ni 0.99999 0.98804 0.33570 1.00000
  Ni5 Ni 0.50000 0.32477 0.34332 1.00000
  Ni6 Ni 0.50000 0.82477 0.15668 1.00000
  Ni7 Ni 0.50000 0.67523 0.65668 1.00000
  Ni8 Ni 0.50000 0.17523 0.84332 1.00000
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