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Th2H5Rh2

Alexandria ALEX

Alex-ID: agm007134137 · Space group: Pm (#6)

Basic Information

Formula
Th2H5Rh2
Alex-ID
agm007134137
Elements
3
Sites
18
Space group
Pm (#6)
Crystal system
monoclinic
Volume
217.08
ų
Cell a
3.9087
Å
Cell b
7.5256
Å
Cell c
7.7580
Å
α angle
107.96
°
β angle
90.03
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2H5Rh2
Th
4.00 · 22.2%
H
10.00 · 55.6%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.6112
eV/atom
Corrected total energy
-102.4941
eV
Raw total energy
-102.4941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0689
eV
DOS at Fermi level
3.8324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1488_spg15

Decomposition

Th2(H2Rh)3 Th4H15 ThRh

Computed at

2024-03-15 20:47:14.496592

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: agm007134137).

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 agm007134137
data_agm007134137
_cell_length_a     3.90871
_cell_length_b     7.52558
_cell_length_c     7.75804
_cell_angle_alpha  107.96107
_cell_angle_beta   90.03293
_cell_angle_gamma  89.99207
_cell_volume       217.08372
_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 0.00063 0.01710 0.00181 1.00000
  Th2 Th 0.50029 0.50784 0.00291 1.00000
  Th3 Th 0.00132 0.27528 0.56385 1.00000
  Th4 Th 0.99956 0.71624 0.44118 1.00000
  H1 H 0.50040 0.85982 0.06615 1.00000
  H2 H 0.00052 0.65031 0.12816 1.00000
  H3 H 0.00018 0.35190 0.88614 1.00000
  H4 H 0.50043 0.16600 0.91843 1.00000
  H5 H 0.99900 0.66055 0.75226 1.00000
  H6 H 0.00183 0.35808 0.26018 1.00000
  H7 H 0.99921 0.01714 0.68775 1.00000
  H8 H 0.00090 0.98208 0.30516 1.00000
  H9 H 0.50041 0.51001 0.50774 1.00000
  H10 H 0.49962 0.88267 0.47189 1.00000
  Rh1 Rh 0.50011 0.04053 0.69422 1.00000
  Rh2 Rh 0.50080 0.98388 0.29879 1.00000
  Rh3 Rh 0.49339 0.65927 0.73896 1.00000
  Rh4 Rh 0.50140 0.36130 0.27443 1.00000
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