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BaTe2Mo

Alexandria ALEX

Alex-ID: agm002857421 · Space group: I-42d (#122)

Basic Information

Formula
BaTe2Mo
Alex-ID
agm002857421
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
320.69
ų
Cell a
6.7206
Å
Cell b
6.7206
Å
Cell c
8.5437
Å
α angle
66.84
°
β angle
66.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTe2Mo
Mo
2.00 · 25.0%
Te
4.00 · 50.0%
Ba
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8164
eV/atom
Formation energy
-0.2068
eV/atom
Corrected total energy
-39.7291
eV
Raw total energy
-39.7291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0402
eV
DOS at Fermi level
5.5895
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Ba(TeMo)6 Te2Mo BaTe

Computed at

2015-03-28 12:11:18

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: agm002857421).

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 agm002857421
data_agm002857421
_cell_length_a     6.72061
_cell_length_b     6.72061
_cell_length_c     8.54367
_cell_angle_alpha  66.83943
_cell_angle_beta   66.83943
_cell_angle_gamma  90.00000
_cell_volume       320.68599
_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 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.52013 0.12500 0.25000 1.00000
  Te2 Te 0.22987 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.47987 0.75000 1.00000
  Te4 Te 0.87500 0.77013 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
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