Navigation

HEAS Data Platform · Materials Science Database

Ti4Re4Mo3

Alexandria ALEX

Alex-ID: agm005703032 · Space group: C2/m (#12)

Basic Information

Formula
Ti4Re4Mo3
Alex-ID
agm005703032
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.44
ų
Cell a
2.7643
Å
Cell b
4.4104
Å
Cell c
14.0974
Å
α angle
99.02
°
β angle
93.42
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Re4Mo3
Ti
4.00 · 36.4%
Re
4.00 · 36.4%
Mo
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
-0.2640
eV/atom
Corrected total energy
-116.7692
eV
Raw total energy
-116.7692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
7.2847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_75_spg12

Decomposition

TiReMo Ti3Re3Mo2

Computed at

2023-06-29 23:29:32.126418

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: agm005703032).

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 agm005703032
data_agm005703032
_cell_length_a     2.76426
_cell_length_b     4.41040
_cell_length_c     14.09737
_cell_angle_alpha  99.01535
_cell_angle_beta   93.41621
_cell_angle_gamma  89.96016
_cell_volume       169.43635
_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 0.72572 0.09034 0.18045 1.00000
  Ti2 Ti 0.19509 0.27191 0.54356 1.00000
  Ti3 Ti 0.80486 0.72812 0.45644 1.00000
  Ti4 Ti 0.27427 0.90968 0.81955 1.00000
  Re1 Re 0.35940 0.54633 0.09269 1.00000
  Re2 Re 0.64059 0.45369 0.90731 1.00000
  Re3 Re 0.55815 0.81858 0.63727 1.00000
  Re4 Re 0.44180 0.18145 0.36272 1.00000
  Mo1 Mo 0.09841 0.63649 0.27246 1.00000
  Mo2 Mo 0.90157 0.36353 0.72754 1.00000
  Mo3 Mo 1.00000 0.00001 0.00000 1.00000
Get direct link