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Ta2Ge3(HRh2)2

Alexandria ALEX

Alex-ID: agm006532758 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta2Ge3(HRh2)2
Alex-ID
agm006532758
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.02
ų
Cell a
10.0398
Å
Cell b
10.0398
Å
Cell c
10.0398
Å
α angle
157.50
°
β angle
157.50
°
γ angle
32.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ge3(HRh2)2
Ta
2.00 · 18.2%
Ge
3.00 · 27.3%
H
2.00 · 18.2%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-0.3469
eV/atom
Corrected total energy
-77.2583
eV
Raw total energy
-77.2583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
6.5682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

GeH8 TaGeRh TaHRh3 GeRh

Computed at

2024-02-26 22:38:46

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: agm006532758).

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 agm006532758
data_agm006532758
_cell_length_a     10.03975
_cell_length_b     10.03975
_cell_length_c     10.03975
_cell_angle_alpha  157.50495
_cell_angle_beta   157.50495
_cell_angle_gamma  32.02409
_cell_volume       148.02231
_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 0.30591 0.30591 0.00000 1.00000
  Ta2 Ta 0.69409 0.69409 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.17200 0.17200 0.00000 1.00000
  Ge3 Ge 0.82800 0.82800 0.00000 1.00000
  H1 H 0.42144 0.42144 0.00000 1.00000
  H2 H 0.57856 0.57856 0.00000 1.00000
  Rh1 Rh 0.41623 0.91623 0.50000 1.00000
  Rh2 Rh 0.91623 0.41623 0.50000 1.00000
  Rh3 Rh 0.08377 0.58377 0.50000 1.00000
  Rh4 Rh 0.58377 0.08377 0.50000 1.00000
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