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TeMoI

Alexandria ALEX

Alex-ID: agm005673175 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TeMoI
Alex-ID
agm005673175
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
170.34
ų
Cell a
3.5673
Å
Cell b
3.5672
Å
Cell c
15.5986
Å
α angle
90.06
°
β angle
83.34
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeMoI
Te
2.00 · 33.3%
Mo
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4445
eV/atom
Formation energy
0.1159
eV/atom
Corrected total energy
-30.3502
eV
Raw total energy
-30.3502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
5.6917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8468_spg166

Decomposition

Te2Mo MoI2

Computed at

2023-06-19 10:57:56.958378

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: agm005673175).

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 agm005673175
data_agm005673175
_cell_length_a     3.56728
_cell_length_b     3.56716
_cell_length_c     15.59863
_cell_angle_alpha  90.05599
_cell_angle_beta   83.34250
_cell_angle_gamma  59.99832
_cell_volume       170.33702
_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 0.29099 0.64981 0.44999 1.00000
  Te2 Te 0.79386 0.89753 0.20106 1.00000
  Mo1 Mo 0.53945 0.52432 0.08487 1.00000
  Mo2 Mo 0.54530 0.02310 0.56619 1.00000
  I1 I 0.79083 0.40079 0.69552 1.00000
  I2 I 0.29407 0.14649 0.95558 1.00000
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