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Ti5(ReMo2)2

Alexandria ALEX

Alex-ID: agm005684111 · Space group: Immm (#71)

Basic Information

Formula
Ti5(ReMo2)2
Alex-ID
agm005684111
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
181.40
ų
Cell a
4.5636
Å
Cell b
6.8265
Å
Cell c
6.8265
Å
α angle
68.92
°
β angle
70.47
°
γ angle
70.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5(ReMo2)2
Ti
5.00 · 45.5%
Re
2.00 · 18.2%
Mo
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4431
eV/atom
Formation energy
0.1808
eV/atom
Corrected total energy
-105.7068
eV
Raw total energy
-105.7068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
12.4085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_160_spg71

Decomposition

Ti2ReMo TiMo2

Computed at

2023-06-22 17:19:13.512336

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: agm005684111).

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 agm005684111
data_agm005684111
_cell_length_a     4.56361
_cell_length_b     6.82646
_cell_length_c     6.82645
_cell_angle_alpha  68.92354
_cell_angle_beta   70.47250
_cell_angle_gamma  70.47251
_cell_volume       181.40076
_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 0.72639 0.60046 0.94675 1.00000
  Ti2 Ti 0.27361 0.39954 0.05325 1.00000
  Ti3 Ti 0.72639 0.94675 0.60046 1.00000
  Ti4 Ti 0.50000 0.00000 0.00000 1.00000
  Ti5 Ti 0.27361 0.05325 0.39954 1.00000
  Re1 Re 0.86584 0.13416 0.13416 1.00000
  Re2 Re 0.13416 0.86584 0.86584 1.00000
  Mo1 Mo 0.37603 0.62397 0.62397 1.00000
  Mo2 Mo 1.00000 0.32276 0.67724 1.00000
  Mo3 Mo 0.62397 0.37603 0.37603 1.00000
  Mo4 Mo 0.00000 0.67724 0.32276 1.00000
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