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Th4UB10(Rh2C)5

Alexandria ALEX

Alex-ID: agm011069353 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Th4UB10(Rh2C)5
Alex-ID
agm011069353
Elements
5
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.54
ų
Cell a
7.9693
Å
Cell b
7.9693
Å
Cell c
12.9401
Å
α angle
85.53
°
β angle
94.47
°
γ angle
152.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4UB10(Rh2C)5
Th
4.00 · 13.3%
U
1.00 · 3.3%
B
10.00 · 33.3%
Rh
10.00 · 33.3%
C
5.00 · 16.7%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.6284
eV/atom
Corrected total energy
-246.2369
eV
Raw total energy
-246.2369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
10.3428
Total magnetisation
1.8303
μB

Additional Information

Prototype ID

AB4C5D10E10_0_spg12

Decomposition

ThBRh3 ThB2Rh2C UB4 C

Computed at

2024-12-17 06:38:52

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: agm011069353).

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 agm011069353
data_agm011069353
_cell_length_a     7.96932
_cell_length_b     7.96932
_cell_length_c     12.94005
_cell_angle_alpha  85.53464
_cell_angle_beta   94.46536
_cell_angle_gamma  152.08205
_cell_volume       383.54328
_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
  Th1 Th 0.39880 0.60120 0.89895 1.00000
  Th2 Th 0.80162 0.19838 0.30193 1.00000
  Th3 Th 0.19838 0.80162 0.69807 1.00000
  Th4 Th 0.60120 0.39880 0.10105 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  B1 B 0.74080 0.25920 0.88879 1.00000
  B2 B 0.53978 0.46022 0.68710 1.00000
  B3 B 0.34252 0.65748 0.48919 1.00000
  B4 B 0.14287 0.85713 0.28884 1.00000
  B5 B 0.94214 0.05786 0.08919 1.00000
  B6 B 0.25920 0.74080 0.11121 1.00000
  B7 B 0.05786 0.94214 0.91081 1.00000
  B8 B 0.85713 0.14287 0.71116 1.00000
  B9 B 0.65748 0.34252 0.51081 1.00000
  B10 B 0.46022 0.53978 0.31290 1.00000
  Rh1 Rh 0.80046 0.19954 0.04998 1.00000
  Rh2 Rh 0.59938 0.40062 0.84848 1.00000
  Rh3 Rh 0.39930 0.60070 0.64957 1.00000
  Rh4 Rh 0.19993 0.80007 0.45051 1.00000
  Rh5 Rh 0.00091 0.99909 0.25115 1.00000
  Rh6 Rh 0.19954 0.80046 0.95002 1.00000
  Rh7 Rh 0.99909 0.00091 0.74885 1.00000
  Rh8 Rh 0.80007 0.19993 0.54949 1.00000
  Rh9 Rh 0.60070 0.39930 0.35043 1.00000
  Rh10 Rh 0.40062 0.59938 0.15152 1.00000
  C1 C 0.79778 0.20222 0.79873 1.00000
  C2 C 0.59206 0.40794 0.59239 1.00000
  C3 C 0.40794 0.59206 0.40761 1.00000
  C4 C 0.20222 0.79778 0.20127 1.00000
  C5 C 0.00000 0.00000 0.00000 1.00000
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