Tb4SmB10(Rh2C)5

Alexandria ALEX

Alex-ID: agm011059664 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Tb4SmB10(Rh2C)5

Alex-ID

agm011059664

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

376.42

Å³

Cell a

7.7916

Cell b

7.7916

Cell c

13.1904

α angle

84.78

β angle

95.22

γ angle

151.83

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb4SmB10(Rh2C)5

4.00 · 13.3%

1.00 · 3.3%

10.00 · 33.3%

5.00 · 16.7%

Energy & Stability

Energy above hull

0.0132

eV/atom

Formation energy

-0.5889

eV/atom

Corrected total energy

-227.3267

Raw total energy

-227.3267

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

10.8782

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C5D10E10_0_spg12

Decomposition

TbSm4B10(Rh2C)5 TbBRh3 TbB4 C

Computed at

2025-03-25 05:04:07

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: agm011059664).

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 agm011059664
data_agm011059664
_cell_length_a     7.79155
_cell_length_b     7.79155
_cell_length_c     13.19039
_cell_angle_alpha  84.78408
_cell_angle_beta   95.21592
_cell_angle_gamma  151.82586
_cell_volume       376.41959
_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
  Tb1 Tb 0.40025 0.59975 0.40010 1.00000
  Tb2 Tb 0.79950 0.20050 0.79869 1.00000
  Tb3 Tb 0.20050 0.79950 0.20131 1.00000
  Tb4 Tb 0.59975 0.40025 0.59990 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  B1 B 0.74553 0.25447 0.38918 1.00000
  B2 B 0.54607 0.45393 0.18950 1.00000
  B3 B 0.34498 0.65502 0.98905 1.00000
  B4 B 0.14511 0.85489 0.78896 1.00000
  B5 B 0.94524 0.05476 0.58890 1.00000
  B6 B 0.25447 0.74553 0.61082 1.00000
  B7 B 0.05476 0.94524 0.41110 1.00000
  B8 B 0.85489 0.14511 0.21104 1.00000
  B9 B 0.65502 0.34498 0.01095 1.00000
  B10 B 0.45393 0.54607 0.81050 1.00000
  Rh1 Rh 0.80007 0.19993 0.54939 1.00000
  Rh2 Rh 0.60028 0.39972 0.34990 1.00000
  Rh3 Rh 0.40012 0.59988 0.14988 1.00000
  Rh4 Rh 0.20047 0.79953 0.94906 1.00000
  Rh5 Rh 0.99994 0.00006 0.74900 1.00000
  Rh6 Rh 0.19993 0.80007 0.45061 1.00000
  Rh7 Rh 0.00006 0.99994 0.25100 1.00000
  Rh8 Rh 0.79953 0.20047 0.05094 1.00000
  Rh9 Rh 0.59988 0.40012 0.85012 1.00000
  Rh10 Rh 0.39972 0.60028 0.65010 1.00000
  C1 C 0.80055 0.19945 0.30040 1.00000
  C2 C 0.60233 0.39767 0.10173 1.00000
  C3 C 0.39767 0.60233 0.89827 1.00000
  C4 C 0.19945 0.80055 0.69960 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000

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