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TcNiAs6

Alexandria ALEX

Alex-ID: agm005802653 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TcNiAs6
Alex-ID
agm005802653
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.12
ų
Cell a
7.4289
Å
Cell b
7.4289
Å
Cell c
7.3428
Å
α angle
109.37
°
β angle
109.69
°
γ angle
109.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcNiAs6
Tc
2.00 · 12.5%
Ni
2.00 · 12.5%
As
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.1413
eV/atom
Corrected total energy
-90.3554
eV
Raw total energy
-90.3554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
11.1108
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

NiAs2 As Tc2As3

Computed at

2023-07-25 00:25:44.622521

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: agm005802653).

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 agm005802653
data_agm005802653
_cell_length_a     7.42894
_cell_length_b     7.42894
_cell_length_c     7.34283
_cell_angle_alpha  109.36685
_cell_angle_beta   109.69095
_cell_angle_gamma  109.82735
_cell_volume       310.12496
_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 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  As1 As 0.15272 0.65552 0.80824 1.00000
  As2 As 0.84728 0.34448 0.19176 1.00000
  As3 As 0.85380 0.65179 0.50558 1.00000
  As4 As 0.14620 0.34821 0.49442 1.00000
  As5 As 0.80162 0.15156 0.65554 1.00000
  As6 As 0.19838 0.84844 0.34446 1.00000
  As7 As 0.50399 0.85392 0.65554 1.00000
  As8 As 0.49601 0.14608 0.34446 1.00000
  As9 As 0.65072 0.80237 0.14493 1.00000
  As10 As 0.34928 0.19763 0.85507 1.00000
  As11 As 0.65744 0.50580 0.85507 1.00000
  As12 As 0.34256 0.49420 0.14493 1.00000
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