Th3(Ge3Rh2)2

Alexandria ALEX

Alex-ID: agm008296636 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Th3(Ge3Rh2)2

Alex-ID

agm008296636

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

507.51

Å³

Cell a

8.8743

Cell b

4.4092

Cell c

13.1593

α angle

90.00

β angle

99.73

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Th3(Ge3Rh2)2

6.00 · 23.1%

12.00 · 46.2%

8.00 · 30.8%

Energy & Stability

Energy above hull

0.0058

eV/atom

Formation energy

-0.8614

eV/atom

Corrected total energy

-181.1494

Raw total energy

-181.1494

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0139

DOS at Fermi level

12.7757

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C6_14_spg11

Decomposition

ThGe2Rh Th(GeRh)2

Computed at

2025-03-11 06:05:02

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: agm008296636).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008296636
data_agm008296636
_cell_length_a     8.87433
_cell_length_b     4.40924
_cell_length_c     13.15932
_cell_angle_alpha  90.00000
_cell_angle_beta   99.72596
_cell_angle_gamma  90.00000
_cell_volume       507.51089
_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 0.26327 0.75000 0.05457 1.00000
  Th2 Th 0.08749 0.75000 0.31524 1.00000
  Th3 Th 0.73673 0.25000 0.94543 1.00000
  Th4 Th 0.91251 0.25000 0.68476 1.00000
  Th5 Th 0.43003 0.25000 0.68548 1.00000
  Th6 Th 0.56997 0.75000 0.31452 1.00000
  Ge1 Ge 0.08042 0.25000 0.92631 1.00000
  Ge2 Ge 0.62817 0.25000 0.49611 1.00000
  Ge3 Ge 0.38188 0.25000 0.92608 1.00000
  Ge4 Ge 0.19668 0.75000 0.78436 1.00000
  Ge5 Ge 0.80332 0.25000 0.21564 1.00000
  Ge6 Ge 0.30667 0.25000 0.22522 1.00000
  Ge7 Ge 0.37183 0.75000 0.50389 1.00000
  Ge8 Ge 0.69333 0.75000 0.77478 1.00000
  Ge9 Ge 0.87795 0.75000 0.49557 1.00000
  Ge10 Ge 0.61812 0.75000 0.07392 1.00000
  Ge11 Ge 0.12205 0.25000 0.50443 1.00000
  Ge12 Ge 0.91958 0.75000 0.07369 1.00000
  Rh1 Rh 0.85369 0.25000 0.40251 1.00000
  Rh2 Rh 0.47003 0.75000 0.87369 1.00000
  Rh3 Rh 0.35078 0.25000 0.41460 1.00000
  Rh4 Rh 0.52997 0.25000 0.12631 1.00000
  Rh5 Rh 0.14631 0.75000 0.59749 1.00000
  Rh6 Rh 0.64922 0.75000 0.58540 1.00000
  Rh7 Rh 0.03324 0.25000 0.12746 1.00000
  Rh8 Rh 0.96676 0.75000 0.87254 1.00000

Get direct link