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Ti3(ReMo3)2

Alexandria ALEX

Alex-ID: agm005609917 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ti3(ReMo3)2
Alex-ID
agm005609917
Elements
3
Sites
22
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
358.61
ų
Cell a
9.8469
Å
Cell b
5.1903
Å
Cell c
8.0149
Å
α angle
90.00
°
β angle
118.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(ReMo3)2
Ti
6.00 · 27.3%
Re
4.00 · 18.2%
Mo
12.00 · 54.5%

Energy & Stability

Energy above hull
0.3527
eV/atom
Formation energy
0.0979
eV/atom
Corrected total energy
-224.9808
eV
Raw total energy
-224.9808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
22.4703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_483_spg14

Decomposition

TiReMo TiMo4

Computed at

2023-06-13 02:13:55.717563

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: agm005609917).

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 agm005609917
data_agm005609917
_cell_length_a     9.84691
_cell_length_b     5.19033
_cell_length_c     8.01494
_cell_angle_alpha  90.00000
_cell_angle_beta   118.90260
_cell_angle_gamma  90.00000
_cell_volume       358.61068
_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
  Ti2 Ti 0.09574 0.50443 0.88243 1.00000
  Ti3 Ti 0.90426 0.49557 0.11757 1.00000
  Ti4 Ti 0.59574 0.99557 0.38243 1.00000
  Ti5 Ti 0.40426 0.00443 0.61757 1.00000
  Ti6 Ti 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.54525 0.23693 0.96257 1.00000
  Re2 Re 0.04525 0.26307 0.46257 1.00000
  Re3 Re 0.95475 0.73693 0.53743 1.00000
  Re4 Re 0.45475 0.76307 0.03743 1.00000
  Mo1 Mo 0.36302 0.29496 0.11077 1.00000
  Mo2 Mo 0.21588 0.32570 0.30142 1.00000
  Mo3 Mo 0.29983 0.51073 0.70775 1.00000
  Mo4 Mo 0.71588 0.17430 0.80142 1.00000
  Mo5 Mo 0.79983 0.98927 0.20775 1.00000
  Mo6 Mo 0.86302 0.20504 0.61077 1.00000
  Mo7 Mo 0.13698 0.79496 0.38923 1.00000
  Mo8 Mo 0.28412 0.82570 0.19858 1.00000
  Mo9 Mo 0.20017 0.01073 0.79225 1.00000
  Mo10 Mo 0.78412 0.67430 0.69858 1.00000
  Mo11 Mo 0.70017 0.48927 0.29225 1.00000
  Mo12 Mo 0.63698 0.70504 0.88923 1.00000
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