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TaMo

Alexandria ALEX

Alex-ID: agm003264010 · Space group: R3m (#160)

Basic Information

Formula
TaMo
Alex-ID
agm003264010
Elements
2
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
135.40
ų
Cell a
7.8564
Å
Cell b
22.1829
Å
Cell c
7.8564
Å
α angle
19.75
°
β angle
34.03
°
γ angle
19.75
°

Composition

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

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.1266
eV/atom
Corrected total energy
-91.7475
eV
Raw total energy
-91.7475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0693
eV
DOS at Fermi level
7.3591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_211_spg160

Decomposition

TaMo

Computed at

2021-12-08 01:31:19

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: agm003264010).

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 agm003264010
data_agm003264010
_cell_length_a     7.85644
_cell_length_b     22.18287
_cell_length_c     7.85644
_cell_angle_alpha  19.75008
_cell_angle_beta   34.03282
_cell_angle_gamma  19.75008
_cell_volume       135.40128
_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 1.00000 0.00165 1.00000 1.00000
  Mo2 Mo 1.00000 0.12419 1.00000 1.00000
  Mo3 Mo 0.00000 0.37352 0.00000 1.00000
  Mo4 Mo 0.00000 0.62535 0.00000 1.00000
  Ta1 Ta 0.00000 0.25164 0.00000 1.00000
  Ta2 Ta 0.00000 0.49796 0.00000 1.00000
  Ta3 Ta 1.00000 0.74862 1.00000 1.00000
  Ta4 Ta 1.00000 0.87708 1.00000 1.00000
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