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Ca(TeMo)6

Alexandria ALEX

Alex-ID: agm024182272 · Space group: P-6 (#174)

Basic Information

Formula
Ca(TeMo)6
Alex-ID
agm024182272
Elements
3
Sites
13
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
338.21
ų
Cell a
9.1972
Å
Cell b
9.1972
Å
Cell c
4.6168
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(TeMo)6
Ca
1.00 · 7.7%
Te
6.00 · 46.2%
Mo
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.4251
eV/atom
Corrected total energy
-91.3654
eV
Raw total energy
-91.3654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
3.1568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_20_spg174

Decomposition

Te4Mo3 CaTe Mo

Computed at

2024-10-03 06:12:16.153644

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: agm024182272).

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 agm024182272
data_agm024182272
_cell_length_a     9.19721
_cell_length_b     9.19721
_cell_length_c     4.61682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       338.20948
_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
  Ca1 Ca 0.66667 0.33333 0.50000 1.00000
  Te1 Te 0.41984 0.36116 0.00000 1.00000
  Te2 Te 0.63884 0.05868 0.00000 1.00000
  Te3 Te 0.94132 0.58016 0.00000 1.00000
  Te4 Te 0.24350 0.96820 0.50000 1.00000
  Te5 Te 0.03180 0.27529 0.50000 1.00000
  Te6 Te 0.72471 0.75650 0.50000 1.00000
  Mo1 Mo 0.19074 0.48173 0.00000 1.00000
  Mo2 Mo 0.51827 0.70900 0.00000 1.00000
  Mo3 Mo 0.29100 0.80926 0.00000 1.00000
  Mo4 Mo 0.47395 0.85117 0.50000 1.00000
  Mo5 Mo 0.14883 0.62278 0.50000 1.00000
  Mo6 Mo 0.37722 0.52605 0.50000 1.00000
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