Ga(SnRh2)3

Alexandria ALEX

Alex-ID: agm006077553 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Ga(SnRh2)3

Alex-ID

agm006077553

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

324.30

Å³

Cell a

4.4660

Cell b

7.8530

Cell c

10.0744

α angle

113.39

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ga(SnRh2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0668

eV/atom

Formation energy

-0.3928

eV/atom

Corrected total energy

-126.1483

Raw total energy

-126.1483

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

10.5728

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6_1100_spg11

Decomposition

Sn3Rh5 GaRh

Computed at

2023-10-11 13:50:28

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: agm006077553).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006077553
data_agm006077553
_cell_length_a     4.46603
_cell_length_b     7.85298
_cell_length_c     10.07442
_cell_angle_alpha  113.38684
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.29933
_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
  Ga1 Ga 0.25000 0.95609 0.58256 1.00000
  Ga2 Ga 0.75000 0.04391 0.41744 1.00000
  Sn1 Sn 0.25000 0.51691 0.37263 1.00000
  Sn2 Sn 0.75000 0.48309 0.62737 1.00000
  Sn3 Sn 0.25000 0.36453 0.79918 1.00000
  Sn4 Sn 0.75000 0.63547 0.20082 1.00000
  Sn5 Sn 0.25000 0.80070 0.97468 1.00000
  Sn6 Sn 0.75000 0.19930 0.02532 1.00000
  Rh1 Rh 0.25000 0.43794 0.07996 1.00000
  Rh2 Rh 0.75000 0.56206 0.92004 1.00000
  Rh3 Rh 0.25000 0.14872 0.18651 1.00000
  Rh4 Rh 0.75000 0.85128 0.81349 1.00000
  Rh5 Rh 0.25000 0.68652 0.65856 1.00000
  Rh6 Rh 0.75000 0.31348 0.34144 1.00000
  Rh7 Rh 0.25000 0.24799 0.51000 1.00000
  Rh8 Rh 0.75000 0.75201 0.49000 1.00000
  Rh9 Rh 0.25000 0.84702 0.30924 1.00000
  Rh10 Rh 0.75000 0.15298 0.69076 1.00000
  Rh11 Rh 0.25000 0.06351 0.85400 1.00000
  Rh12 Rh 0.75000 0.93649 0.14600 1.00000

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