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Ti3Ge5Rh3

Alexandria ALEX

Alex-ID: agm008294812 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ti3Ge5Rh3
Alex-ID
agm008294812
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
341.29
ų
Cell a
5.3624
Å
Cell b
9.1622
Å
Cell c
9.5247
Å
α angle
120.36
°
β angle
103.69
°
γ angle
107.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Ge5Rh3
Ti
6.00 · 27.3%
Ge
10.00 · 45.5%
Rh
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.5633
eV/atom
Corrected total energy
-150.0437
eV
Raw total energy
-150.0437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
14.4603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_120_spg12

Decomposition

TiGeRh Ge

Computed at

2024-03-08 14:26:06.051872

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: agm008294812).

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 agm008294812
data_agm008294812
_cell_length_a     5.36242
_cell_length_b     9.16217
_cell_length_c     9.52470
_cell_angle_alpha  120.36075
_cell_angle_beta   103.68787
_cell_angle_gamma  107.08876
_cell_volume       341.28885
_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 0.37539 0.74138 0.01572 1.00000
  Ti2 Ti 0.62461 0.25862 0.98428 1.00000
  Ti3 Ti 0.91901 0.03306 0.75919 1.00000
  Ti4 Ti 0.08099 0.96694 0.24081 1.00000
  Ti5 Ti 0.25780 0.33013 0.21300 1.00000
  Ti6 Ti 0.74220 0.66987 0.78700 1.00000
  Ge1 Ge 0.76389 0.00368 0.00299 1.00000
  Ge2 Ge 0.23611 0.99632 0.99701 1.00000
  Ge3 Ge 0.23004 0.41435 0.99671 1.00000
  Ge4 Ge 0.76996 0.58565 0.00329 1.00000
  Ge5 Ge 0.70569 0.01105 0.41918 1.00000
  Ge6 Ge 0.29431 0.98895 0.58082 1.00000
  Ge7 Ge 0.06558 0.49064 0.64267 1.00000
  Ge8 Ge 0.93442 0.50936 0.35733 1.00000
  Ge9 Ge 0.54264 0.67749 0.51388 1.00000
  Ge10 Ge 0.45736 0.32251 0.48612 1.00000
  Rh1 Rh 0.74913 0.71085 0.31209 1.00000
  Rh2 Rh 0.77825 0.30762 0.73972 1.00000
  Rh3 Rh 0.25087 0.28915 0.68791 1.00000
  Rh4 Rh 0.22175 0.69238 0.26028 1.00000
  Rh5 Rh 0.71199 0.18687 0.28787 1.00000
  Rh6 Rh 0.28801 0.81313 0.71213 1.00000
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