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Ti5Ge5Mo

Alexandria ALEX

Alex-ID: agm003672448 · Space group: C2/m (#12)

Basic Information

Formula
Ti5Ge5Mo
Alex-ID
agm003672448
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.73
ų
Cell a
5.1168
Å
Cell b
6.2346
Å
Cell c
7.3160
Å
α angle
107.65
°
β angle
90.00
°
γ angle
114.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Ge5Mo
Ti
5.00 · 45.5%
Ge
5.00 · 45.5%
Mo
1.00 · 9.1%

Energy & Stability

Energy above hull
0.4449
eV/atom
Formation energy
-0.1526
eV/atom
Corrected total energy
-75.0706
eV
Raw total energy
-75.0706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0399
eV
DOS at Fermi level
9.0939
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

AB5C5_40_spg12

Decomposition

Ti2Ge2Mo Ge2Mo Ti5Ge4

Computed at

2022-04-09 18:27:42.877053

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: agm003672448).

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 agm003672448
data_agm003672448
_cell_length_a     5.11680
_cell_length_b     6.23463
_cell_length_c     7.31596
_cell_angle_alpha  107.64753
_cell_angle_beta   90.00000
_cell_angle_gamma  114.22698
_cell_volume       200.72885
_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 0.67186 0.34373 0.33153 1.00000
  Ti2 Ti 0.66174 0.32349 0.82813 1.00000
  Ti3 Ti 0.00000 0.00000 0.50000 1.00000
  Ti4 Ti 0.33826 0.67651 0.17187 1.00000
  Ti5 Ti 0.32814 0.65627 0.66847 1.00000
  Ge1 Ge 0.83055 0.66110 0.16233 1.00000
  Ge2 Ge 0.83194 0.66388 0.66491 1.00000
  Ge3 Ge 0.50000 0.00000 0.00000 1.00000
  Ge4 Ge 0.16806 0.33612 0.33509 1.00000
  Ge5 Ge 0.16945 0.33890 0.83767 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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