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Ta4Nb3Mo4

Alexandria ALEX

Alex-ID: agm005708688 · Space group: C2/m (#12)

Basic Information

Formula
Ta4Nb3Mo4
Alex-ID
agm005708688
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.11
ų
Cell a
2.8932
Å
Cell b
4.5413
Å
Cell c
14.7832
Å
α angle
81.04
°
β angle
82.33
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Nb3Mo4
Ta
4.00 · 36.4%
Nb
3.00 · 27.3%
Mo
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-0.0944
eV/atom
Corrected total energy
-121.9831
eV
Raw total energy
-121.9831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

TaNb10 Nb17Mo Ta3Nb2Mo3

Computed at

2023-06-29 21:40:32.377735

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: agm005708688).

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 agm005708688
data_agm005708688
_cell_length_a     2.89324
_cell_length_b     4.54127
_cell_length_c     14.78316
_cell_angle_alpha  81.04298
_cell_angle_beta   82.32773
_cell_angle_gamma  89.91358
_cell_volume       190.11253
_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 0.52843 0.90985 0.18029 1.00000
  Ta2 Ta 0.65827 0.72688 0.54593 1.00000
  Ta3 Ta 0.34170 0.27315 0.45407 1.00000
  Ta4 Ta 0.47155 0.09018 0.81971 1.00000
  Nb1 Nb 0.83552 0.36377 0.27241 1.00000
  Nb2 Nb 0.16445 0.63626 0.72759 1.00000
  Nb3 Nb 0.99999 0.00001 0.00000 1.00000
  Mo1 Mo 0.27077 0.45475 0.09011 1.00000
  Mo2 Mo 0.72920 0.54527 0.90989 1.00000
  Mo3 Mo 0.91510 0.18177 0.63642 1.00000
  Mo4 Mo 0.08488 0.81826 0.36358 1.00000
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