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TaNb10Re

Alexandria ALEX

Alex-ID: agm079099282 · Space group: Pm (#6)

Basic Information

Formula
TaNb10Re
Alex-ID
agm079099282
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
214.43
ų
Cell a
5.5142
Å
Cell b
4.6490
Å
Cell c
8.4769
Å
α angle
90.00
°
β angle
99.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb10Re
Ta
1.00 · 8.3%
Nb
10.00 · 83.3%
Re
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.0872
eV/atom
Corrected total energy
-126.0451
eV
Raw total energy
-126.0451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
16.5991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC10_56_spg6

Decomposition

TaNb10 Nb4Re Ta2Re

Computed at

2025-01-09 18:21:20

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: agm079099282).

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 agm079099282
data_agm079099282
_cell_length_a     5.51417
_cell_length_b     4.64898
_cell_length_c     8.47687
_cell_angle_alpha  90.00000
_cell_angle_beta   99.33771
_cell_angle_gamma  90.00000
_cell_volume       214.42721
_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
  Ta1 Ta 0.94999 0.00000 0.46101 1.00000
  Nb1 Nb 0.21957 0.50000 0.37946 1.00000
  Nb2 Nb 0.46700 0.00000 0.62237 1.00000
  Nb3 Nb 0.45542 0.00000 0.29089 1.00000
  Nb4 Nb 0.70297 0.50000 0.86795 1.00000
  Nb5 Nb 0.19585 0.50000 0.70242 1.00000
  Nb6 Nb 0.71480 0.50000 0.21748 1.00000
  Nb7 Nb 0.95911 0.00000 0.12342 1.00000
  Nb8 Nb 0.95949 0.00000 0.79307 1.00000
  Nb9 Nb 0.45723 0.00000 0.95910 1.00000
  Nb10 Nb 0.20949 0.50000 0.04143 1.00000
  Re1 Re 0.70909 0.50000 0.54140 1.00000
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