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Ti6Re5Rh

Alexandria ALEX

Alex-ID: agm006131850 · Space group: Cmmm (#65)

Basic Information

Formula
Ti6Re5Rh
Alex-ID
agm006131850
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
181.36
ų
Cell a
4.4049
Å
Cell b
6.2390
Å
Cell c
6.9543
Å
α angle
90.00
°
β angle
108.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Re5Rh
Re
5.00 · 41.7%
Rh
1.00 · 8.3%
Ti
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.4912
eV/atom
Corrected total energy
-122.8557
eV
Raw total energy
-122.8557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
8.2012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Ti2ReRh TiRe

Computed at

2023-09-10 21:16:55.840596

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: agm006131850).

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 agm006131850
data_agm006131850
_cell_length_a     4.40485
_cell_length_b     6.23896
_cell_length_c     6.95433
_cell_angle_alpha  89.99969
_cell_angle_beta   108.38735
_cell_angle_gamma  89.99997
_cell_volume       181.35946
_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
  Re1 Re 0.66608 0.50000 0.33197 1.00000
  Re2 Re 0.33231 0.99999 0.66559 1.00000
  Re3 Re 0.00000 0.50000 0.00000 1.00000
  Re4 Re 0.66769 0.00001 0.33441 1.00000
  Re5 Re 0.33392 0.50000 0.66803 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.83234 0.75002 0.66488 1.00000
  Ti2 Ti 0.83235 0.24996 0.66489 1.00000
  Ti3 Ti 0.50001 0.25188 0.00000 1.00000
  Ti4 Ti 0.50000 0.74812 1.00000 1.00000
  Ti5 Ti 0.16765 0.75004 0.33511 1.00000
  Ti6 Ti 0.16766 0.24998 0.33512 1.00000
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