Navigation

HEAS Data Platform · Materials Science Database

ThCu2H7Rh2

Alexandria ALEX

Alex-ID: agm006709294 · Space group: I4/mmm (#139)

Basic Information

Formula
ThCu2H7Rh2
Alex-ID
agm006709294
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
109.98
ų
Cell a
3.7150
Å
Cell b
3.7085
Å
Cell c
8.4003
Å
α angle
77.25
°
β angle
77.32
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCu2H7Rh2
Th
1.00 · 8.3%
Cu
2.00 · 16.7%
H
7.00 · 58.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.2655
eV/atom
Corrected total energy
-56.3088
eV
Raw total energy
-56.3088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0424
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Th(H4Rh)2 Th(H3Rh)2 Cu

Computed at

2024-02-26 14:16:12

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: agm006709294).

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 agm006709294
data_agm006709294
_cell_length_a     3.71499
_cell_length_b     3.70847
_cell_length_c     8.40033
_cell_angle_alpha  77.24540
_cell_angle_beta   77.31610
_cell_angle_gamma  89.99304
_cell_volume       109.97821
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.24959 0.74966 0.50037 1.00000
  Cu2 Cu 0.75041 0.25034 0.49963 1.00000
  H1 H 0.38927 0.88878 0.22192 1.00000
  H2 H 0.73217 0.73214 0.53574 1.00000
  H3 H 0.11193 0.61105 0.77785 1.00000
  H4 H 0.61073 0.11122 0.77808 1.00000
  H5 H 0.26783 0.26786 0.46426 1.00000
  H6 H 0.88807 0.38895 0.22215 1.00000
  H7 H 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.38367 0.38413 0.23125 1.00000
  Rh2 Rh 0.61633 0.61587 0.76875 1.00000
Get direct link