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Ti2Ga3Rh4

Alexandria ALEX

Alex-ID: agm005628906 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Ga3Rh4
Alex-ID
agm005628906
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.43
ų
Cell a
4.0255
Å
Cell b
4.5612
Å
Cell c
8.1471
Å
α angle
79.49
°
β angle
90.01
°
γ angle
63.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Ga3Rh4
Ti
2.00 · 22.2%
Ga
3.00 · 33.3%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.7502
eV/atom
Corrected total energy
-61.0357
eV
Raw total energy
-61.0357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

TiGa2 Ga17Rh10 TiGaRh2

Computed at

2023-06-29 04:06:36.021198

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: agm005628906).

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 agm005628906
data_agm005628906
_cell_length_a     4.02546
_cell_length_b     4.56115
_cell_length_c     8.14708
_cell_angle_alpha  79.48981
_cell_angle_beta   90.00656
_cell_angle_gamma  63.81817
_cell_volume       131.43446
_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 0.32383 0.35220 0.78369 1.00000
  Ti2 Ti 0.67617 0.64780 0.21631 1.00000
  Ga1 Ga 0.34565 0.30910 0.43364 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.65435 0.69090 0.56636 1.00000
  Rh1 Rh 0.66394 0.67213 0.89006 1.00000
  Rh2 Rh 0.02418 0.95163 0.32859 1.00000
  Rh3 Rh 0.97582 0.04837 0.67141 1.00000
  Rh4 Rh 0.33606 0.32787 0.10994 1.00000
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