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TmTh4B10(Rh2C)5

Alexandria ALEX

Alex-ID: agm011036725 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TmTh4B10(Rh2C)5
Alex-ID
agm011036725
Elements
5
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.62
ų
Cell a
7.9346
Å
Cell b
7.9346
Å
Cell c
12.9841
Å
α angle
85.69
°
β angle
85.69
°
γ angle
28.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTh4B10(Rh2C)5
Tm
1.00 · 3.3%
Th
4.00 · 13.3%
B
10.00 · 33.3%
Rh
10.00 · 33.3%
C
5.00 · 16.7%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.6621
eV/atom
Corrected total energy
-240.4332
eV
Raw total energy
-240.4332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5D10E10_0_spg12

Decomposition

ThB2Rh2C TmB4Rh Tm2B6Rh ThBRh3 C

Computed at

2024-11-03 09:39:55.656873

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: agm011036725).

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 agm011036725
data_agm011036725
_cell_length_a     7.93463
_cell_length_b     7.93463
_cell_length_c     12.98414
_cell_angle_alpha  85.69149
_cell_angle_beta   85.69149
_cell_angle_gamma  28.07943
_cell_volume       383.61858
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.60067 0.60067 0.39839 1.00000
  Th2 Th 0.19923 0.19923 0.80316 1.00000
  Th3 Th 0.80077 0.80077 0.19684 1.00000
  Th4 Th 0.39933 0.39933 0.60161 1.00000
  B1 B 0.25879 0.25879 0.38905 1.00000
  B2 B 0.45923 0.45923 0.18744 1.00000
  B3 B 0.65703 0.65703 0.98881 1.00000
  B4 B 0.85736 0.85736 0.78892 1.00000
  B5 B 0.05675 0.05675 0.59032 1.00000
  B6 B 0.74121 0.74121 0.61095 1.00000
  B7 B 0.94325 0.94325 0.40968 1.00000
  B8 B 0.14264 0.14264 0.21108 1.00000
  B9 B 0.34297 0.34297 0.01119 1.00000
  B10 B 0.54077 0.54077 0.81256 1.00000
  Rh1 Rh 0.19930 0.19930 0.54972 1.00000
  Rh2 Rh 0.40061 0.40061 0.34907 1.00000
  Rh3 Rh 0.60000 0.60000 0.14869 1.00000
  Rh4 Rh 0.80051 0.80051 0.95059 1.00000
  Rh5 Rh 0.99967 0.99967 0.75158 1.00000
  Rh6 Rh 0.80070 0.80070 0.45028 1.00000
  Rh7 Rh 0.00033 0.00033 0.24842 1.00000
  Rh8 Rh 0.19949 0.19949 0.04941 1.00000
  Rh9 Rh 0.40000 0.40000 0.85131 1.00000
  Rh10 Rh 0.59939 0.59939 0.65093 1.00000
  C1 C 0.20182 0.20182 0.29917 1.00000
  C2 C 0.40395 0.40395 0.09665 1.00000
  C3 C 0.59605 0.59605 0.90335 1.00000
  C4 C 0.79818 0.79818 0.70083 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
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