Navigation

HEAS Data Platform · Materials Science Database

Th4RhI5

Alexandria ALEX

Alex-ID: agm006109028 · Space group: C2/m (#12)

Basic Information

Formula
Th4RhI5
Alex-ID
agm006109028
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.56
ų
Cell a
3.9843
Å
Cell b
9.4595
Å
Cell c
9.6488
Å
α angle
98.69
°
β angle
101.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4RhI5
Th
4.00 · 40.0%
Rh
1.00 · 10.0%
I
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.9531
eV/atom
Corrected total energy
-54.3224
eV
Raw total energy
-54.3224
eV

Electronic Structure

Indirect band gap
0.0285
eV
Direct band gap
0.0948
eV
DOS at Fermi level
4.8745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_515_spg12

Decomposition

Th2RhI2 Th ThI2

Computed at

2023-10-18 00:37:18

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: agm006109028).

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 agm006109028
data_agm006109028
_cell_length_a     3.98434
_cell_length_b     9.45945
_cell_length_c     9.64880
_cell_angle_alpha  98.69102
_cell_angle_beta   101.91544
_cell_angle_gamma  90.00000
_cell_volume       351.55542
_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 0.66946 0.05061 0.33893 1.00000
  Th2 Th 0.00128 0.20015 0.00257 1.00000
  Th3 Th 0.33054 0.94939 0.66107 1.00000
  Th4 Th 0.99872 0.79985 0.99743 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  I1 I 0.16827 0.32569 0.33654 1.00000
  I2 I 0.16724 0.77700 0.33448 1.00000
  I3 I 0.83276 0.22300 0.66552 1.00000
  I4 I 0.50000 0.50000 0.00000 1.00000
  I5 I 0.83173 0.67431 0.66346 1.00000
Get direct link