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TcNi

Alexandria ALEX

Alex-ID: agm006212366 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
TcNi
Alex-ID
agm006212366
Elements
2
Sites
24
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
307.60
ų
Cell a
8.7042
Å
Cell b
7.0918
Å
Cell c
4.9832
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcNi
Ni
12.00 · 50.0%
Tc
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1993
eV/atom
Formation energy
0.1340
eV/atom
Corrected total energy
-190.5828
eV
Raw total energy
-190.5827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
29.2037
Total magnetisation
0.0042
μB

Additional Information

Prototype ID

AB_6_spg57

Decomposition

Tc3Ni Ni

Computed at

2023-11-17 09:34:46.023319

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: agm006212366).

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 agm006212366
data_agm006212366
_cell_length_a     8.70417
_cell_length_b     7.09178
_cell_length_c     4.98316
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.60103
_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 0.12125 0.90436 0.25000 1.00000
  Ni2 Ni 0.87875 0.09564 0.75000 1.00000
  Ni3 Ni 0.87875 0.40436 0.25000 1.00000
  Ni4 Ni 0.12125 0.59564 0.75000 1.00000
  Ni5 Ni 0.43132 0.45039 0.25000 1.00000
  Ni6 Ni 0.56868 0.54961 0.75000 1.00000
  Ni7 Ni 0.56868 0.95039 0.25000 1.00000
  Ni8 Ni 0.43132 0.04961 0.75000 1.00000
  Ni9 Ni 0.07576 0.25000 0.00000 1.00000
  Ni10 Ni 0.92424 0.75000 0.50000 1.00000
  Ni11 Ni 0.92424 0.75000 0.00000 1.00000
  Ni12 Ni 0.07576 0.25000 0.50000 1.00000
  Tc1 Tc 0.15392 0.54663 0.25000 1.00000
  Tc2 Tc 0.84608 0.45337 0.75000 1.00000
  Tc3 Tc 0.84608 0.04663 0.25000 1.00000
  Tc4 Tc 0.15392 0.95337 0.75000 1.00000
  Tc5 Tc 0.32858 0.13524 0.25000 1.00000
  Tc6 Tc 0.67142 0.86476 0.75000 1.00000
  Tc7 Tc 0.67142 0.63524 0.25000 1.00000
  Tc8 Tc 0.32858 0.36476 0.75000 1.00000
  Tc9 Tc 0.63229 0.25000 0.00000 1.00000
  Tc10 Tc 0.36771 0.75000 0.50000 1.00000
  Tc11 Tc 0.36771 0.75000 0.00000 1.00000
  Tc12 Tc 0.63229 0.25000 0.50000 1.00000
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