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Th2In(H4Rh)3

Alexandria ALEX

Alex-ID: agm006512059 · Space group: P1 (#1)

Basic Information

Formula
Th2In(H4Rh)3
Alex-ID
agm006512059
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
190.42
ų
Cell a
4.9493
Å
Cell b
6.2473
Å
Cell c
7.3485
Å
α angle
116.47
°
β angle
93.35
°
γ angle
106.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2In(H4Rh)3
Th
2.00 · 11.1%
In
1.00 · 5.6%
H
12.00 · 66.7%
Rh
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1143
eV/atom
Formation energy
-0.3352
eV/atom
Corrected total energy
-84.5783
eV
Raw total energy
-84.5783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1773
eV
DOS at Fermi level
3.9070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_198_spg1

Decomposition

ThH6Rh InRh

Computed at

2024-02-26 10:35:45

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: agm006512059).

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 agm006512059
data_agm006512059
_cell_length_a     4.94931
_cell_length_b     6.24727
_cell_length_c     7.34854
_cell_angle_alpha  116.46622
_cell_angle_beta   93.34617
_cell_angle_gamma  106.51629
_cell_volume       190.42181
_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 0.54937 0.54230 0.26453 1.00000
  Th2 Th 0.38774 0.27348 0.64450 1.00000
  In1 In 0.94860 0.93198 0.94637 1.00000
  H1 H 0.88157 0.27327 0.68924 1.00000
  H2 H 0.53771 0.16011 0.30840 1.00000
  H3 H 0.70943 0.55759 0.97179 1.00000
  H4 H 0.44490 0.87606 0.53672 1.00000
  H5 H 0.95964 0.89879 0.52560 1.00000
  H6 H 0.27270 0.70004 0.08724 1.00000
  H7 H 0.02858 0.52950 0.22560 1.00000
  H8 H 0.37692 0.72495 0.78172 1.00000
  H9 H 0.22925 0.29727 0.94079 1.00000
  H10 H 0.77563 0.55502 0.57587 1.00000
  H11 H 0.22968 0.43286 0.45401 1.00000
  H12 H 0.63196 0.17662 0.96836 1.00000
  Rh1 Rh 0.95222 0.40934 0.95912 1.00000
  Rh2 Rh 0.12230 0.71592 0.56993 1.00000
  Rh3 Rh 0.46180 0.94488 0.05019 1.00000
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