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Ti6VRh2

Alexandria ALEX

Alex-ID: agm003487366 · Space group: Immm (#71)

Basic Information

Formula
Ti6VRh2
Alex-ID
agm003487366
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
163.28
ų
Cell a
4.2326
Å
Cell b
6.0354
Å
Cell c
7.3818
Å
α angle
114.13
°
β angle
106.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6VRh2
Ti
6.00 · 66.7%
V
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4540
eV/atom
Formation energy
0.0344
eV/atom
Corrected total energy
-70.8817
eV
Raw total energy
-70.8817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6243
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

Ti2V2Rh Ti2Rh Ti

Computed at

2022-04-25 15:05:03.113665

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: agm003487366).

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 agm003487366
data_agm003487366
_cell_length_a     4.23262
_cell_length_b     6.03538
_cell_length_c     7.38178
_cell_angle_alpha  114.12964
_cell_angle_beta   106.75628
_cell_angle_gamma  90.00000
_cell_volume       163.28167
_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 0.16392 0.41123 0.32813 1.00000
  Ti2 Ti 0.83608 0.08310 0.67187 1.00000
  Ti3 Ti 0.83608 0.58877 0.67187 1.00000
  Ti4 Ti 0.50000 0.24411 1.00000 1.00000
  Ti5 Ti 0.16392 0.91690 0.32813 1.00000
  Ti6 Ti 0.50000 0.75589 0.00000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.66805 0.66816 0.33632 1.00000
  Rh2 Rh 0.33195 0.33184 0.66368 1.00000
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