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Ti8CuRuRh2

Alexandria ALEX

Alex-ID: agm018600007 · Space group: Pmmm (#47)

Basic Information

Formula
Ti8CuRuRh2
Alex-ID
agm018600007
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
185.42
ų
Cell a
3.0679
Å
Cell b
6.1270
Å
Cell c
9.8645
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8CuRuRh2
Ti
8.00 · 66.7%
Cu
1.00 · 8.3%
Ru
1.00 · 8.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.4611
eV/atom
Corrected total energy
-96.8309
eV
Raw total energy
-96.8309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2290_spg47

Decomposition

Ti12RuRh5 Ti3Ru2 Ti5Ru2 Ti2Cu

Computed at

2025-01-07 04:34:41

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: agm018600007).

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 agm018600007
data_agm018600007
_cell_length_a     3.06791
_cell_length_b     6.12701
_cell_length_c     9.86452
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.42443
_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 0.24537 0.65918 1.00000
  Ti2 Ti 0.00000 0.00000 0.16217 1.00000
  Ti3 Ti 0.50000 0.24537 0.34082 1.00000
  Ti4 Ti 0.50000 0.75463 0.34082 1.00000
  Ti5 Ti 0.00000 0.00000 0.83783 1.00000
  Ti6 Ti 0.50000 0.75463 0.65918 1.00000
  Ti7 Ti 0.00000 0.50000 0.16160 1.00000
  Ti8 Ti 0.00000 0.50000 0.83840 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.74973 0.00000 1.00000
  Rh2 Rh 0.50000 0.25027 0.00000 1.00000
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