Fe(Ge2Rh)3

Alexandria ALEX

Alex-ID: agm003579243 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Fe(Ge2Rh)3

Alex-ID

agm003579243

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

323.22

Å³

Cell a

6.4875

Cell b

6.1590

Cell c

8.1100

α angle

90.00

β angle

85.90

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe(Ge2Rh)3

2.00 · 10.0%

12.00 · 60.0%

6.00 · 30.0%

Energy & Stability

Energy above hull

0.0868

eV/atom

Formation energy

-0.2558

eV/atom

Corrected total energy

-121.5577

Raw total energy

-121.5577

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

7.4987

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6_272_spg14

Decomposition

Ge7Rh3 Ge3Rh2 FeGe

Computed at

2022-03-29 03:19:39.732043

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: agm003579243).

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 agm003579243
data_agm003579243
_cell_length_a     6.48750
_cell_length_b     6.15904
_cell_length_c     8.10995
_cell_angle_alpha  90.00000
_cell_angle_beta   85.90172
_cell_angle_gamma  90.00000
_cell_volume       323.21912
_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
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.66417 0.13364 0.94167 1.00000
  Ge2 Ge 0.64119 0.16311 0.56615 1.00000
  Ge3 Ge 0.67939 0.51871 0.25085 1.00000
  Ge4 Ge 0.32061 0.48129 0.74915 1.00000
  Ge5 Ge 0.35881 0.83689 0.43385 1.00000
  Ge6 Ge 0.33583 0.86636 0.05833 1.00000
  Ge7 Ge 0.16417 0.36636 0.44167 1.00000
  Ge8 Ge 0.14119 0.33689 0.06615 1.00000
  Ge9 Ge 0.17939 0.98129 0.75085 1.00000
  Ge10 Ge 0.82061 0.01871 0.24915 1.00000
  Ge11 Ge 0.85881 0.66311 0.93385 1.00000
  Ge12 Ge 0.83583 0.63364 0.55833 1.00000
  Rh1 Rh 0.53010 0.84109 0.74411 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.46990 0.15891 0.25589 1.00000
  Rh4 Rh 0.03010 0.65891 0.24411 1.00000
  Rh5 Rh 0.00000 0.00000 0.50000 1.00000
  Rh6 Rh 0.96990 0.34109 0.75589 1.00000

Get direct link