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TaNb14Mo

Alexandria ALEX

Alex-ID: agm005777573 · Space group: P4/mmm (#123)

Basic Information

Formula
TaNb14Mo
Alex-ID
agm005777573
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
288.16
ų
Cell a
6.6053
Å
Cell b
6.6053
Å
Cell c
6.6047
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb14Mo
Ta
1.00 · 6.3%
Nb
14.00 · 87.5%
Mo
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.0363
eV/atom
Corrected total energy
-164.2415
eV
Raw total energy
-164.2415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

TaNb10 Nb17Mo Ta3Nb2Mo3

Computed at

2023-07-18 23:55:04.340912

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: agm005777573).

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 agm005777573
data_agm005777573
_cell_length_a     6.60528
_cell_length_b     6.60528
_cell_length_c     6.60469
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99902
_cell_volume       288.16049
_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 0.87500 0.87500 0.50000 1.00000
  Nb1 Nb 0.87500 0.87500 0.00000 1.00000
  Nb2 Nb 0.37500 0.37500 0.00000 1.00000
  Nb3 Nb 0.87500 0.37500 0.50000 1.00000
  Nb4 Nb 0.87500 0.37500 0.00000 1.00000
  Nb5 Nb 0.37500 0.87500 0.50000 1.00000
  Nb6 Nb 0.37500 0.87500 0.00000 1.00000
  Nb7 Nb 0.62269 0.12731 0.25220 1.00000
  Nb8 Nb 0.62269 0.12731 0.74780 1.00000
  Nb9 Nb 0.12731 0.62269 0.25220 1.00000
  Nb10 Nb 0.12731 0.62269 0.74780 1.00000
  Nb11 Nb 0.62262 0.62262 0.25229 1.00000
  Nb12 Nb 0.62262 0.62262 0.74771 1.00000
  Nb13 Nb 0.12738 0.12738 0.25230 1.00000
  Nb14 Nb 0.12738 0.12738 0.74770 1.00000
  Mo1 Mo 0.37500 0.37500 0.50000 1.00000
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