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Nb2ReTc2

Alexandria ALEX

Alex-ID: agm003003104 · Space group: P4/mbm (#127)

Basic Information

Formula
Nb2ReTc2
Alex-ID
agm003003104
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
166.04
ų
Cell a
7.2240
Å
Cell b
7.2240
Å
Cell c
3.1817
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2ReTc2
Re
2.00 · 20.0%
Nb
4.00 · 40.0%
Tc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5883
eV/atom
Formation energy
0.3141
eV/atom
Corrected total energy
-103.4984
eV
Raw total energy
-103.4984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Re NbTc

Computed at

2017-07-20 10:21:49

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: agm003003104).

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 agm003003104
data_agm003003104
_cell_length_a     7.22402
_cell_length_b     7.22402
_cell_length_c     3.18172
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.04261
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.18049 0.68049 0.50000 1.00000
  Nb2 Nb 0.68049 0.81951 0.50000 1.00000
  Nb3 Nb 0.81951 0.31951 0.50000 1.00000
  Nb4 Nb 0.31951 0.18049 0.50000 1.00000
  Tc1 Tc 0.37310 0.87310 0.00000 1.00000
  Tc2 Tc 0.87310 0.62690 0.00000 1.00000
  Tc3 Tc 0.62690 0.12690 0.00000 1.00000
  Tc4 Tc 0.12690 0.37310 0.00000 1.00000
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