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Ta3Nb2Mo7

Alexandria ALEX

Alex-ID: agm005605852 · Space group: P2/m (#10)

Basic Information

Formula
Ta3Nb2Mo7
Alex-ID
agm005605852
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
220.54
ų
Cell a
4.5332
Å
Cell b
4.4505
Å
Cell c
11.1360
Å
α angle
101.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Nb2Mo7
Ta
3.00 · 25.0%
Nb
2.00 · 16.7%
Mo
7.00 · 58.3%

Energy & Stability

Energy above hull
0.4736
eV/atom
Formation energy
0.2982
eV/atom
Corrected total energy
-127.9368
eV
Raw total energy
-127.9368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_107_spg65

Decomposition

Ta2Mo3 TaMo2 NbMo

Computed at

2023-06-13 12:41:04.235271

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: agm005605852).

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 agm005605852
data_agm005605852
_cell_length_a     4.53322
_cell_length_b     4.45046
_cell_length_c     11.13595
_cell_angle_alpha  101.00317
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.53702
_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 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.14464 0.30085 1.00000
  Ta3 Ta 0.00000 0.85536 0.69915 1.00000
  Nb1 Nb 0.50000 0.64101 0.29253 1.00000
  Nb2 Nb 0.50000 0.35899 0.70747 1.00000
  Mo1 Mo 0.50000 0.21390 0.43509 1.00000
  Mo2 Mo 0.50000 0.78610 0.56491 1.00000
  Mo3 Mo 0.00000 0.56923 0.14496 1.00000
  Mo4 Mo 0.00000 0.00000 0.00000 1.00000
  Mo5 Mo 0.00000 0.43077 0.85504 1.00000
  Mo6 Mo 0.50000 0.92943 0.85172 1.00000
  Mo7 Mo 0.50000 0.07057 0.14828 1.00000
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