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Th6TcNi8

Alexandria ALEX

Alex-ID: agm072865302 · Space group: P-1 (#2)

Basic Information

Formula
Th6TcNi8
Alex-ID
agm072865302
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
296.74
ų
Cell a
5.4418
Å
Cell b
7.3649
Å
Cell c
8.2588
Å
α angle
98.03
°
β angle
98.25
°
γ angle
112.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6TcNi8
Th
6.00 · 40.0%
Tc
1.00 · 6.7%
Ni
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-0.3554
eV/atom
Corrected total energy
-106.5020
eV
Raw total energy
-106.5020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Th3Ni4 ThTc2 Th3Ni5

Computed at

2024-10-07 00:50:09.639982

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: agm072865302).

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 agm072865302
data_agm072865302
_cell_length_a     5.44176
_cell_length_b     7.36489
_cell_length_c     8.25880
_cell_angle_alpha  98.02785
_cell_angle_beta   98.24521
_cell_angle_gamma  112.06740
_cell_volume       296.74207
_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
  Th1 Th 0.45343 0.73831 0.91637 1.00000
  Th2 Th 0.89115 0.18408 0.74690 1.00000
  Th3 Th 0.15121 0.33654 0.39744 1.00000
  Th4 Th 0.54657 0.26169 0.08363 1.00000
  Th5 Th 0.10885 0.81592 0.25310 1.00000
  Th6 Th 0.84879 0.66346 0.60256 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.11176 0.41035 0.07813 1.00000
  Ni2 Ni 0.88824 0.58965 0.92187 1.00000
  Ni3 Ni 0.70153 0.98887 0.28064 1.00000
  Ni4 Ni 0.54623 0.63326 0.27528 1.00000
  Ni5 Ni 0.54701 0.18759 0.47612 1.00000
  Ni6 Ni 0.29847 0.01113 0.71936 1.00000
  Ni7 Ni 0.45377 0.36674 0.72472 1.00000
  Ni8 Ni 0.45299 0.81241 0.52388 1.00000
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