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TaMo

Alexandria ALEX

Alex-ID: agm003264014 · Space group: C2/c (#15)

Basic Information

Formula
TaMo
Alex-ID
agm003264014
Elements
2
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
135.17
ų
Cell a
5.3642
Å
Cell b
5.3642
Å
Cell c
5.6228
Å
α angle
80.02
°
β angle
80.02
°
γ angle
117.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMo
Mo
4.00 · 50.0%
Ta
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.1499
eV/atom
Corrected total energy
-91.9346
eV
Raw total energy
-91.9346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
6.8816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_213_spg15

Decomposition

TaMo

Computed at

2021-12-03 08:43:15.674940

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: agm003264014).

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 agm003264014
data_agm003264014
_cell_length_a     5.36424
_cell_length_b     5.36424
_cell_length_c     5.62285
_cell_angle_alpha  80.01595
_cell_angle_beta   80.01595
_cell_angle_gamma  117.56091
_cell_volume       135.17462
_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
  Mo1 Mo 0.99626 0.00374 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.25000 1.00000
  Mo3 Mo 0.00374 0.99626 0.50000 1.00000
  Mo4 Mo 0.00000 0.50000 0.75000 1.00000
  Ta1 Ta 0.50000 0.00000 0.75000 1.00000
  Ta2 Ta 0.50808 0.49192 0.00000 1.00000
  Ta3 Ta 0.00000 0.50000 0.25000 1.00000
  Ta4 Ta 0.49192 0.50808 0.50000 1.00000
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