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Ti4ReMo

Alexandria ALEX

Alex-ID: agm005750427 · Space group: C2/m (#12)

Basic Information

Formula
Ti4ReMo
Alex-ID
agm005750427
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.00
ų
Cell a
4.9419
Å
Cell b
6.8165
Å
Cell c
7.8427
Å
α angle
115.76
°
β angle
117.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4ReMo
Ti
8.00 · 66.7%
Re
2.00 · 16.7%
Mo
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3561
eV/atom
Formation energy
0.1416
eV/atom
Corrected total energy
-108.0181
eV
Raw total energy
-108.0181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
12.6562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1108_spg12

Decomposition

Ti2Mo3 Ti3Mo2 Ti3Re

Computed at

2023-07-31 14:35:24.206306

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: agm005750427).

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 agm005750427
data_agm005750427
_cell_length_a     4.94192
_cell_length_b     6.81652
_cell_length_c     7.84275
_cell_angle_alpha  115.75827
_cell_angle_beta   117.20771
_cell_angle_gamma  89.99998
_cell_volume       205.00268
_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 0.85000 0.32597 0.65194 1.00000
  Ti2 Ti 0.69660 0.35191 0.28669 1.00000
  Ti3 Ti 1.00000 0.19112 0.00000 1.00000
  Ti4 Ti 0.30340 0.06522 0.71331 1.00000
  Ti5 Ti 0.15000 0.67403 0.34806 1.00000
  Ti6 Ti 0.30340 0.64809 0.71331 1.00000
  Ti7 Ti 0.00000 0.80888 1.00000 1.00000
  Ti8 Ti 0.69660 0.93478 0.28669 1.00000
  Re1 Re 0.22281 0.20637 0.41274 1.00000
  Re2 Re 0.77719 0.79363 0.58726 1.00000
  Mo1 Mo 0.65368 0.45425 0.90849 1.00000
  Mo2 Mo 0.34632 0.54575 0.09151 1.00000
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