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Cs2TiMo

Alexandria ALEX

Alex-ID: agm005490381 · Space group: I-42d (#122)

Basic Information

Formula
Cs2TiMo
Alex-ID
agm005490381
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
469.76
ų
Cell a
10.4206
Å
Cell b
10.4206
Å
Cell c
10.4206
Å
α angle
92.72
°
β angle
92.72
°
γ angle
154.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TiMo
Cs
4.00 · 50.0%
Ti
2.00 · 25.0%
Mo
2.00 · 25.0%

Energy & Stability

Energy above hull
1.4511
eV/atom
Formation energy
1.3809
eV/atom
Corrected total energy
-29.8308
eV
Raw total energy
-29.8308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1923
Total magnetisation
1.3976
μB

Additional Information

Prototype ID

ABC2_1069_spg122

Decomposition

Ti2Mo3 Ti3Mo2 Cs

Computed at

2023-03-21 04:17:27.976651

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: agm005490381).

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 agm005490381
data_agm005490381
_cell_length_a     10.42060
_cell_length_b     10.42060
_cell_length_c     10.42060
_cell_angle_alpha  92.72197
_cell_angle_beta   92.72197
_cell_angle_gamma  154.82613
_cell_volume       469.76014
_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
  Cs1 Cs 0.11364 0.37500 0.23864 1.00000
  Cs2 Cs 0.13636 0.87500 0.76136 1.00000
  Cs3 Cs 0.12500 0.88636 0.26136 1.00000
  Cs4 Cs 0.62500 0.86364 0.73864 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.75000 0.25000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
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