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TaMo7

Alexandria ALEX

Alex-ID: agm005547744 · Space group: R-3m (#166)

Basic Information

Formula
TaMo7
Alex-ID
agm005547744
Elements
2
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
257.95
ų
Cell a
6.3657
Å
Cell b
6.3657
Å
Cell c
6.3657
Å
α angle
90.09
°
β angle
90.09
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMo7
Ta
2.00 · 12.5%
Mo
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.0693
eV/atom
Corrected total energy
-176.4492
eV
Raw total energy
-176.4492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
7.7911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_17_spg166

Decomposition

TaMo7

Computed at

2023-05-29 10:26:41.867108

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: agm005547744).

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 agm005547744
data_agm005547744
_cell_length_a     6.36570
_cell_length_b     6.36570
_cell_length_c     6.36570
_cell_angle_alpha  90.08575
_cell_angle_beta   90.08575
_cell_angle_gamma  89.91425
_cell_volume       257.95048
_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 0.87272 0.87272 0.12728 1.00000
  Ta2 Ta 0.12728 0.12728 0.87272 1.00000
  Mo1 Mo 0.62331 0.62331 0.37669 1.00000
  Mo2 Mo 0.62343 0.12619 0.37657 1.00000
  Mo3 Mo 0.12619 0.62343 0.37657 1.00000
  Mo4 Mo 0.12598 0.12598 0.37581 1.00000
  Mo5 Mo 0.87402 0.37581 0.12598 1.00000
  Mo6 Mo 0.37581 0.87402 0.12598 1.00000
  Mo7 Mo 0.37657 0.37657 0.12619 1.00000
  Mo8 Mo 0.62343 0.62343 0.87381 1.00000
  Mo9 Mo 0.62419 0.12598 0.87402 1.00000
  Mo10 Mo 0.12598 0.62419 0.87402 1.00000
  Mo11 Mo 0.87402 0.87402 0.62419 1.00000
  Mo12 Mo 0.87381 0.37657 0.62343 1.00000
  Mo13 Mo 0.37657 0.87381 0.62343 1.00000
  Mo14 Mo 0.37669 0.37669 0.62331 1.00000
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