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Ti6Cr2Ir3Rh

Alexandria ALEX

Alex-ID: agm031845704 · Space group: Immm (#71)

Basic Information

Formula
Ti6Cr2Ir3Rh
Alex-ID
agm031845704
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
174.33
ų
Cell a
7.5147
Å
Cell b
7.5147
Å
Cell c
7.5147
Å
α angle
146.37
°
β angle
131.52
°
γ angle
60.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Cr2Ir3Rh
Ti
6.00 · 50.0%
Cr
2.00 · 16.7%
Ir
3.00 · 25.0%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7014
eV/atom
Corrected total energy
-108.9681
eV
Raw total energy
-108.9680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
3.2952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

Ti6Cr2Ir3Rh

Computed at

2024-10-02 10:43:34.497703

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: agm031845704).

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 agm031845704
data_agm031845704
_cell_length_a     7.51470
_cell_length_b     7.51470
_cell_length_c     7.51470
_cell_angle_alpha  146.37117
_cell_angle_beta   131.51827
_cell_angle_gamma  60.29717
_cell_volume       174.32959
_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 0.91597 0.17004 0.74594 1.00000
  Ti2 Ti 0.57590 0.82996 0.74594 1.00000
  Ti3 Ti 0.08403 0.82996 0.25406 1.00000
  Ti4 Ti 0.25979 0.50000 0.75979 1.00000
  Ti5 Ti 0.74021 0.50000 0.24021 1.00000
  Ti6 Ti 0.42410 0.17004 0.25406 1.00000
  Cr1 Cr 0.66634 0.66634 0.00000 1.00000
  Cr2 Cr 0.33366 0.33366 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.16535 0.66535 0.50000 1.00000
  Ir3 Ir 0.83465 0.33465 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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