Navigation

HEAS Data Platform · Materials Science Database

Tm(GeRh)3

Alexandria ALEX

Alex-ID: agm005403513 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Tm(GeRh)3
Alex-ID
agm005403513
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
297.16
ų
Cell a
6.6731
Å
Cell b
6.6731
Å
Cell c
6.6731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(GeRh)3
Ge
6.00 · 42.9%
Tm
2.00 · 14.3%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.5889
eV/atom
Formation energy
-0.1837
eV/atom
Corrected total energy
-83.3279
eV
Raw total energy
-83.3279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Tm4Ge6Rh7 Ge3Rh2 GeRh

Computed at

2022-10-04 02:01:00

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: agm005403513).

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 agm005403513
data_agm005403513
_cell_length_a     6.67312
_cell_length_b     6.67312
_cell_length_c     6.67312
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.15783
_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
  Ge1 Ge 0.00000 0.25000 0.50000 1.00000
  Ge2 Ge 0.00000 0.75000 0.50000 1.00000
  Ge3 Ge 0.50000 0.00000 0.75000 1.00000
  Ge4 Ge 0.75000 0.50000 0.00000 1.00000
  Ge5 Ge 0.50000 0.00000 0.25000 1.00000
  Ge6 Ge 0.25000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.25000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.25000 1.00000
  Rh3 Rh 0.50000 0.75000 0.00000 1.00000
  Rh4 Rh 0.75000 0.00000 0.50000 1.00000
  Rh5 Rh 0.00000 0.50000 0.75000 1.00000
  Rh6 Rh 0.50000 0.25000 0.00000 1.00000
Get direct link