Sm5(Ge7Rh2)2

Alexandria ALEX

Alex-ID: agm008207201 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Sm5(Ge7Rh2)2

Alex-ID

agm008207201

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

900.07

Å³

Cell a

8.3027

Cell b

8.3832

Cell c

13.0932

α angle

90.00

β angle

99.02

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm5(Ge7Rh2)2

10.00 · 21.7%

28.00 · 60.9%

8.00 · 17.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.6842

eV/atom

Corrected total energy

-266.8061

Raw total energy

-266.8061

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0067

DOS at Fermi level

19.2123

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A4B5C14_0_spg14

Decomposition

Sm5(Ge7Rh2)2

Computed at

2025-02-07 03:46:34

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: agm008207201).

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 agm008207201
data_agm008207201
_cell_length_a     8.30272
_cell_length_b     8.38320
_cell_length_c     13.09318
_cell_angle_alpha  90.00000
_cell_angle_beta   99.01505
_cell_angle_gamma  90.00000
_cell_volume       900.07167
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.84196 0.25017 0.86742 1.00000
  Sm4 Sm 0.65804 0.75017 0.13258 1.00000
  Sm5 Sm 0.15804 0.74983 0.13258 1.00000
  Sm6 Sm 0.34196 0.24983 0.86742 1.00000
  Sm7 Sm 0.15978 0.24796 0.13254 1.00000
  Sm8 Sm 0.34022 0.74796 0.86746 1.00000
  Sm9 Sm 0.84022 0.75204 0.86746 1.00000
  Sm10 Sm 0.65978 0.25204 0.13254 1.00000
  Ge1 Ge 0.17024 0.67037 0.49931 1.00000
  Ge2 Ge 0.32976 0.17037 0.50069 1.00000
  Ge3 Ge 0.82976 0.32963 0.50069 1.00000
  Ge4 Ge 0.67024 0.82963 0.49931 1.00000
  Ge5 Ge 0.10585 0.49949 0.93272 1.00000
  Ge6 Ge 0.39415 0.99949 0.06728 1.00000
  Ge7 Ge 0.89415 0.50051 0.06728 1.00000
  Ge8 Ge 0.60585 0.00051 0.93272 1.00000
  Ge9 Ge 0.76460 0.00455 0.68265 1.00000
  Ge10 Ge 0.73540 0.50455 0.31735 1.00000
  Ge11 Ge 0.23540 0.99545 0.31735 1.00000
  Ge12 Ge 0.26460 0.49545 0.68265 1.00000
  Ge13 Ge 0.32489 0.99487 0.68378 1.00000
  Ge14 Ge 0.17511 0.49487 0.31622 1.00000
  Ge15 Ge 0.67511 0.00513 0.31622 1.00000
  Ge16 Ge 0.82489 0.50513 0.68378 1.00000
  Ge17 Ge 0.05054 0.27862 0.68293 1.00000
  Ge18 Ge 0.44946 0.77862 0.31707 1.00000
  Ge19 Ge 0.94946 0.72138 0.31707 1.00000
  Ge20 Ge 0.55054 0.22138 0.68293 1.00000
  Ge21 Ge 0.03985 0.72150 0.68274 1.00000
  Ge22 Ge 0.46015 0.22150 0.31726 1.00000
  Ge23 Ge 0.96015 0.27850 0.31726 1.00000
  Ge24 Ge 0.53985 0.77850 0.68274 1.00000
  Ge25 Ge 0.11375 0.00010 0.94344 1.00000
  Ge26 Ge 0.38625 0.50010 0.05656 1.00000
  Ge27 Ge 0.88625 0.99990 0.05656 1.00000
  Ge28 Ge 0.61375 0.49990 0.94344 1.00000
  Rh1 Rh 0.12495 0.37592 0.49960 1.00000
  Rh2 Rh 0.37505 0.87592 0.50040 1.00000
  Rh3 Rh 0.87505 0.62408 0.50040 1.00000
  Rh4 Rh 0.62495 0.12408 0.49960 1.00000
  Rh5 Rh 0.06097 0.99993 0.74992 1.00000
  Rh6 Rh 0.43903 0.49993 0.25008 1.00000
  Rh7 Rh 0.93903 0.00007 0.25008 1.00000
  Rh8 Rh 0.56097 0.50007 0.74992 1.00000

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