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Ti5GeRh6

Alexandria ALEX

Alex-ID: agm006136249 · Space group: P2/m (#10)

Basic Information

Formula
Ti5GeRh6
Alex-ID
agm006136249
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
177.40
ų
Cell a
4.4925
Å
Cell b
5.8638
Å
Cell c
6.8708
Å
α angle
90.00
°
β angle
101.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5GeRh6
Ge
1.00 · 8.3%
Rh
6.00 · 50.0%
Ti
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.7526
eV/atom
Corrected total energy
-97.2316
eV
Raw total energy
-97.2316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.8435
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

AB5C6_124_spg10

Decomposition

Ti2GeRh5 Ti9Rh11 TiGeRh

Computed at

2023-09-10 16:43:07.685732

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: agm006136249).

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 agm006136249
data_agm006136249
_cell_length_a     4.49250
_cell_length_b     5.86382
_cell_length_c     6.87082
_cell_angle_alpha  90.00128
_cell_angle_beta   101.43825
_cell_angle_gamma  89.99943
_cell_volume       177.40493
_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
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.86626 0.75086 0.68055 1.00000
  Rh2 Rh 0.86626 0.24911 0.68055 1.00000
  Rh3 Rh 0.50000 0.25162 1.00000 1.00000
  Rh4 Rh 0.50000 0.74838 0.00000 1.00000
  Rh5 Rh 0.13374 0.75089 0.31945 1.00000
  Rh6 Rh 0.13374 0.24914 0.31945 1.00000
  Ti1 Ti 0.64824 0.50002 0.34457 1.00000
  Ti2 Ti 0.35141 0.99998 0.66043 1.00000
  Ti3 Ti 0.00000 0.50000 0.00000 1.00000
  Ti4 Ti 0.64859 0.00002 0.33957 1.00000
  Ti5 Ti 0.35176 0.49998 0.65543 1.00000
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