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ThScGe2Rh5

Alexandria ALEX

Alex-ID: agm005168529 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ThScGe2Rh5
Alex-ID
agm005168529
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
156.86
ų
Cell a
4.1725
Å
Cell b
4.1725
Å
Cell c
9.0098
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThScGe2Rh5
Th
1.00 · 11.1%
Sc
1.00 · 11.1%
Ge
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-0.7513
eV/atom
Corrected total energy
-66.5075
eV
Raw total energy
-66.5075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

Th4Ge9Rh13 Sc2GeRh5 Th2Ge2Rh5 Sc4Ge6Rh7

Computed at

2023-01-19 13:53:55.686519

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: agm005168529).

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 agm005168529
data_agm005168529
_cell_length_a     4.17248
_cell_length_b     4.17248
_cell_length_c     9.00980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.85716
_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
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.13482 1.00000
  Ge2 Ge 0.50000 0.50000 0.86518 1.00000
  Rh1 Rh 0.00000 0.50000 0.26432 1.00000
  Rh2 Rh 0.50000 0.00000 0.26432 1.00000
  Rh3 Rh 0.00000 0.50000 0.73568 1.00000
  Rh4 Rh 0.50000 0.00000 0.73568 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
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