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Te5Mo2W

Alexandria ALEX

Alex-ID: agm005879072 · Space group: Cm (#8)

Basic Information

Formula
Te5Mo2W
Alex-ID
agm005879072
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
253.10
ų
Cell a
5.4769
Å
Cell b
8.0345
Å
Cell c
7.5504
Å
α angle
57.85
°
β angle
68.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te5Mo2W
Te
5.00 · 62.5%
Mo
2.00 · 25.0%
W
1.00 · 12.5%

Energy & Stability

Energy above hull
0.5741
eV/atom
Formation energy
0.3437
eV/atom
Corrected total energy
-47.5742
eV
Raw total energy
-47.5742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
4.8759
Total magnetisation
1.0896
μB

Additional Information

Prototype ID

AB2C5_1099_spg8

Decomposition

Te2Mo W Te2W

Computed at

2023-08-28 20:29:02

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: agm005879072).

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 agm005879072
data_agm005879072
_cell_length_a     5.47687
_cell_length_b     8.03448
_cell_length_c     7.55041
_cell_angle_alpha  57.85465
_cell_angle_beta   68.31095
_cell_angle_gamma  89.99954
_cell_volume       253.10198
_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
  Te1 Te 0.62093 0.61319 0.32718 1.00000
  Te2 Te 0.62092 0.05964 0.32718 1.00000
  Te3 Te 0.30912 0.74574 0.93539 1.00000
  Te4 Te 0.30912 0.31888 0.93538 1.00000
  Te5 Te 0.93201 0.17035 0.65929 1.00000
  Mo1 Mo 0.47804 0.96657 0.06686 1.00000
  Mo2 Mo 0.93713 0.37198 0.25603 1.00000
  W1 W 0.01573 0.97665 0.04670 1.00000
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