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ThCu2H6Rh

Alexandria ALEX

Alex-ID: agm007693499 · Space group: Pm (#6)

Basic Information

Formula
ThCu2H6Rh
Alex-ID
agm007693499
Elements
4
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
97.05
ų
Cell a
3.6384
Å
Cell b
5.0669
Å
Cell c
5.2651
Å
α angle
91.14
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCu2H6Rh
Th
1.00 · 10.0%
Cu
2.00 · 20.0%
H
6.00 · 60.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1666
eV/atom
Formation energy
-0.1971
eV/atom
Corrected total energy
-44.5030
eV
Raw total energy
-44.5030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1748_spg2

Decomposition

ThH6Rh Cu

Computed at

2024-03-05 14:44:41.214542

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: agm007693499).

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 agm007693499
data_agm007693499
_cell_length_a     3.63843
_cell_length_b     5.06690
_cell_length_c     5.26507
_cell_angle_alpha  91.13516
_cell_angle_beta   90.01057
_cell_angle_gamma  89.99918
_cell_volume       97.04530
_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 0.45002 0.07173 0.47445 1.00000
  Cu1 Cu 0.94999 0.54014 0.24800 1.00000
  Cu2 Cu 0.94993 0.48549 0.74441 1.00000
  H1 H 0.94995 0.22635 0.20165 1.00000
  H2 H 0.94982 0.85796 0.24745 1.00000
  H3 H 0.45004 0.46128 0.72589 1.00000
  H4 H 0.95012 0.81752 0.66956 1.00000
  H5 H 0.45004 0.00914 0.95165 1.00000
  H6 H 0.45003 0.52398 0.29121 1.00000
  Rh1 Rh 0.95006 0.00640 0.94573 1.00000
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