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Ta14NbRe

Alexandria ALEX

Alex-ID: agm005777617 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ta14NbRe
Alex-ID
agm005777617
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
288.51
ų
Cell a
5.7206
Å
Cell b
5.7206
Å
Cell c
9.3313
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta14NbRe
Ta
14.00 · 87.5%
Nb
1.00 · 6.3%
Re
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.0582
eV/atom
Corrected total energy
-189.3867
eV
Raw total energy
-189.3867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
20.7451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_15_spg38

Decomposition

Ta4Re Ta2Nb Ta

Computed at

2023-07-19 00:19:09.603956

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: agm005777617).

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 agm005777617
data_agm005777617
_cell_length_a     5.72059
_cell_length_b     5.72059
_cell_length_c     9.33130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.12835
_cell_volume       288.50745
_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 0.12494 0.87506 0.00000 1.00000
  Ta2 Ta 0.62492 0.37508 0.00000 1.00000
  Ta3 Ta 0.12505 0.37495 0.50000 1.00000
  Ta4 Ta 0.12492 0.37506 0.00000 1.00000
  Ta5 Ta 0.62505 0.87495 0.50000 1.00000
  Ta6 Ta 0.62494 0.87508 0.00000 1.00000
  Ta7 Ta 0.37903 0.12902 0.74191 1.00000
  Ta8 Ta 0.37903 0.12902 0.25809 1.00000
  Ta9 Ta 0.87098 0.62097 0.74191 1.00000
  Ta10 Ta 0.87098 0.62097 0.25809 1.00000
  Ta11 Ta 0.37376 0.62624 0.75298 1.00000
  Ta12 Ta 0.37376 0.62624 0.24702 1.00000
  Ta13 Ta 0.87625 0.12375 0.75297 1.00000
  Ta14 Ta 0.87625 0.12375 0.24703 1.00000
  Nb1 Nb 0.12506 0.87494 0.50000 1.00000
  Re1 Re 0.62505 0.37495 0.50000 1.00000
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