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TiCrMo6

Alexandria ALEX

Alex-ID: agm005808952 · Space group: C2/m (#12)

Basic Information

Formula
TiCrMo6
Alex-ID
agm005808952
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.50
ų
Cell a
4.4122
Å
Cell b
4.4122
Å
Cell c
7.6401
Å
α angle
77.37
°
β angle
77.37
°
γ angle
72.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCrMo6
Ti
1.00 · 12.5%
Cr
1.00 · 12.5%
Mo
6.00 · 75.0%

Energy & Stability

Energy above hull
0.7768
eV/atom
Formation energy
0.6646
eV/atom
Corrected total energy
-77.1880
eV
Raw total energy
-77.1880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
9.1500
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC6_225_spg12

Decomposition

TiMo7 TiMo5 Cr

Computed at

2023-07-25 06:12:49.247067

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: agm005808952).

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 agm005808952
data_agm005808952
_cell_length_a     4.41221
_cell_length_b     4.41221
_cell_length_c     7.64011
_cell_angle_alpha  77.37337
_cell_angle_beta   77.37338
_cell_angle_gamma  72.43439
_cell_volume       136.49547
_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
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.44788 0.93679 0.70713 1.00000
  Mo2 Mo 0.93679 0.44788 0.70713 1.00000
  Mo3 Mo 0.06321 0.55212 0.29287 1.00000
  Mo4 Mo 0.55212 0.06321 0.29287 1.00000
  Mo5 Mo 0.63985 0.63985 0.07762 1.00000
  Mo6 Mo 0.36015 0.36015 0.92238 1.00000
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