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TaMo3

Alexandria ALEX

Alex-ID: agm003263003 · Space group: C2/m (#12)

Basic Information

Formula
TaMo3
Alex-ID
agm003263003
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.84
ų
Cell a
3.1914
Å
Cell b
22.1848
Å
Cell c
5.3176
Å
α angle
29.41
°
β angle
72.54
°
γ angle
54.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMo3
Mo
6.00 · 75.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-0.1148
eV/atom
Corrected total energy
-89.6100
eV
Raw total energy
-89.6100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
7.7569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_202_spg12

Decomposition

TaMo3

Computed at

2021-12-03 08:37:50.520472

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: agm003263003).

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 agm003263003
data_agm003263003
_cell_length_a     3.19144
_cell_length_b     22.18480
_cell_length_c     5.31759
_cell_angle_alpha  29.40716
_cell_angle_beta   72.53738
_cell_angle_gamma  54.87032
_cell_volume       130.84468
_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 0.99337 0.00216 0.99598 1.00000
  Mo2 Mo 0.99383 0.12819 0.98682 1.00000
  Mo3 Mo 0.00617 0.24681 0.01318 1.00000
  Mo4 Mo 0.00663 0.37284 0.00402 1.00000
  Mo5 Mo 0.99999 0.62334 0.01331 1.00000
  Mo6 Mo 0.00001 0.75166 0.98669 1.00000
  Ta1 Ta 0.00015 0.49957 0.00310 1.00000
  Ta2 Ta 0.99985 0.87543 0.99690 1.00000
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