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Nb5Tc

Alexandria ALEX

Alex-ID: agm019338640 · Space group: Cmmm (#65)

Basic Information

Formula
Nb5Tc
Alex-ID
agm019338640
Elements
2
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
209.63
ų
Cell a
7.2560
Å
Cell b
7.2560
Å
Cell c
6.6010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5Tc
Nb
10.00 · 83.3%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.1482
eV/atom
Corrected total energy
-123.2080
eV
Raw total energy
-123.2079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
8.8023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1790_spg65

Decomposition

Nb4Tc Nb8Tc

Computed at

2025-04-15 06:58:57

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: agm019338640).

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 agm019338640
data_agm019338640
_cell_length_a     7.25599
_cell_length_b     7.25599
_cell_length_c     6.60102
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.90277
_cell_volume       209.62546
_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
  Nb1 Nb 0.83119 0.16881 0.75777 1.00000
  Nb2 Nb 0.50000 0.50000 0.24394 1.00000
  Nb3 Nb 0.16881 0.83119 0.24223 1.00000
  Nb4 Nb 0.83119 0.16881 0.24223 1.00000
  Nb5 Nb 0.16881 0.83119 0.75777 1.00000
  Nb6 Nb 0.50000 0.50000 0.75606 1.00000
  Nb7 Nb 0.00000 0.00000 0.00000 1.00000
  Nb8 Nb 0.00000 0.00000 0.50000 1.00000
  Nb9 Nb 0.33276 0.66724 0.50000 1.00000
  Nb10 Nb 0.66724 0.33276 0.50000 1.00000
  Tc1 Tc 0.33222 0.66778 0.00000 1.00000
  Tc2 Tc 0.66778 0.33222 0.00000 1.00000
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