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Tb4ThB10(Rh2C)5

Alexandria ALEX

Alex-ID: agm011065720 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb4ThB10(Rh2C)5
Alex-ID
agm011065720
Elements
5
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.67
ų
Cell a
5.8396
Å
Cell b
5.8396
Å
Cell c
18.3854
Å
α angle
77.21
°
β angle
102.79
°
γ angle
141.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4ThB10(Rh2C)5
Tb
4.00 · 13.3%
Th
1.00 · 3.3%
B
10.00 · 33.3%
Rh
10.00 · 33.3%
C
5.00 · 16.7%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.6190
eV/atom
Corrected total energy
-230.9298
eV
Raw total energy
-230.9298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
8.8657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5D10E10_0_spg12

Decomposition

ThBRh3 TbBRh3 TbB4 C

Computed at

2024-12-25 18:07:56

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: agm011065720).

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 agm011065720
data_agm011065720
_cell_length_a     5.83958
_cell_length_b     5.83958
_cell_length_c     18.38537
_cell_angle_alpha  77.20900
_cell_angle_beta   102.79100
_cell_angle_gamma  141.71020
_cell_volume       377.66628
_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 0.20176 0.79824 0.70277 1.00000
  Tb2 Tb 0.40105 0.59895 0.90077 1.00000
  Tb3 Tb 0.59895 0.40105 0.09923 1.00000
  Tb4 Tb 0.79824 0.20176 0.29723 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  B1 B 0.28108 0.71892 0.42781 1.00000
  B2 B 0.08118 0.91882 0.22683 1.00000
  B3 B 0.88344 0.11656 0.02843 1.00000
  B4 B 0.68484 0.31516 0.82908 1.00000
  B5 B 0.48641 0.51359 0.63131 1.00000
  B6 B 0.71892 0.28108 0.57219 1.00000
  B7 B 0.51359 0.48641 0.36869 1.00000
  B8 B 0.31516 0.68484 0.17092 1.00000
  B9 B 0.11656 0.88344 0.97157 1.00000
  B10 B 0.91882 0.08118 0.77317 1.00000
  Rh1 Rh 0.30108 0.69892 0.55051 1.00000
  Rh2 Rh 0.09889 0.90111 0.34903 1.00000
  Rh3 Rh 0.89867 0.10133 0.14932 1.00000
  Rh4 Rh 0.70057 0.29943 0.95012 1.00000
  Rh5 Rh 0.50126 0.49874 0.75117 1.00000
  Rh6 Rh 0.69892 0.30108 0.44949 1.00000
  Rh7 Rh 0.49874 0.50126 0.24883 1.00000
  Rh8 Rh 0.29943 0.70057 0.04988 1.00000
  Rh9 Rh 0.10133 0.89867 0.85068 1.00000
  Rh10 Rh 0.90111 0.09889 0.65097 1.00000
  C1 C 0.39728 0.60272 0.39830 1.00000
  C2 C 0.19842 0.80158 0.19924 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
  C4 C 0.80158 0.19842 0.80076 1.00000
  C5 C 0.60272 0.39728 0.60170 1.00000
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