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Ta3GeRh12

Alexandria ALEX

Alex-ID: agm044097640 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ta3GeRh12
Alex-ID
agm044097640
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
234.99
ų
Cell a
3.8924
Å
Cell b
3.8924
Å
Cell c
15.5100
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3GeRh12
Ta
3.00 · 18.8%
Ge
1.00 · 6.3%
Rh
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.5257
eV/atom
Corrected total energy
-136.8040
eV
Raw total energy
-136.8040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_336_spg12

Decomposition

GeRh2 TaRh3 Rh

Computed at

2024-11-09 21:04:10.543261

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: agm044097640).

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 agm044097640
data_agm044097640
_cell_length_a     3.89242
_cell_length_b     3.89242
_cell_length_c     15.51000
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.99093
_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
  Ta1 Ta 0.50000 0.50000 0.24664 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  Ta3 Ta 0.50000 0.50000 0.75336 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.24896 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.00000 0.00000 0.75104 1.00000
  Rh5 Rh 0.00000 0.50000 0.12393 1.00000
  Rh6 Rh 0.00000 0.50000 0.37450 1.00000
  Rh7 Rh 0.00000 0.50000 0.62550 1.00000
  Rh8 Rh 0.00000 0.50000 0.87607 1.00000
  Rh9 Rh 0.50000 0.00000 0.12393 1.00000
  Rh10 Rh 0.50000 0.00000 0.37450 1.00000
  Rh11 Rh 0.50000 0.00000 0.62550 1.00000
  Rh12 Rh 0.50000 0.00000 0.87607 1.00000
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