Navigation

HEAS Data Platform · Materials Science Database

Mg2GeRh3

Alexandria ALEX

Alex-ID: agm005705659 · Space group: Cmmm (#65)

Basic Information

Formula
Mg2GeRh3
Alex-ID
agm005705659
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
175.49
ų
Cell a
4.3442
Å
Cell b
6.8777
Å
Cell c
6.1903
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2GeRh3
Mg
4.00 · 33.3%
Ge
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.6388
eV/atom
Corrected total energy
-67.3872
eV
Raw total energy
-67.3872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.3514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

Mg2GeRh3

Computed at

2023-08-29 17:02:54.008682

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: agm005705659).

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 agm005705659
data_agm005705659
_cell_length_a     4.34417
_cell_length_b     6.87770
_cell_length_c     6.19025
_cell_angle_alpha  90.00022
_cell_angle_beta   90.00070
_cell_angle_gamma  71.58990
_cell_volume       175.48597
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.33331 0.33339 0.50000 1.00000
  Mg4 Mg 0.66669 0.66661 0.50000 1.00000
  Ge1 Ge 0.34165 0.31669 0.00000 1.00000
  Ge2 Ge 0.65835 0.68331 0.00000 1.00000
  Rh1 Rh 0.82769 0.34466 0.76799 1.00000
  Rh2 Rh 0.49999 0.00000 0.24208 1.00000
  Rh3 Rh 0.17231 0.65534 0.23201 1.00000
  Rh4 Rh 0.82765 0.34466 0.23201 1.00000
  Rh5 Rh 0.17235 0.65534 0.76799 1.00000
  Rh6 Rh 0.50001 0.00000 0.75792 1.00000
Get direct link