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ThCd2H7

Alexandria ALEX

Alex-ID: agm006197488 · Space group: C2/m (#12)

Basic Information

Formula
ThCd2H7
Alex-ID
agm006197488
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.82
ų
Cell a
7.0709
Å
Cell b
7.0692
Å
Cell c
6.6837
Å
α angle
144.91
°
β angle
35.09
°
γ angle
134.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCd2H7
H
7.00 · 70.0%
Th
1.00 · 10.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2370
eV/atom
Formation energy
-0.0606
eV/atom
Corrected total energy
-32.5538
eV
Raw total energy
-32.5537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_313_spg2

Decomposition

CdH4 Th4H15 Cd

Computed at

2023-10-29 14:45:10

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: agm006197488).

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 agm006197488
data_agm006197488
_cell_length_a     7.07093
_cell_length_b     7.06916
_cell_length_c     6.68370
_cell_angle_alpha  144.91117
_cell_angle_beta   35.09471
_cell_angle_gamma  134.73772
_cell_volume       109.81655
_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
  H1 H 0.92946 0.90781 0.42477 1.00000
  H2 H 0.01832 0.80328 0.56756 1.00000
  H3 H 0.52550 0.31236 0.56937 1.00000
  H4 H 0.07205 0.25377 0.15470 1.00000
  H5 H 0.47385 0.85539 0.49678 1.00000
  H6 H 0.42122 0.39858 0.42386 1.00000
  H7 H 0.87376 0.45667 0.83817 1.00000
  Th1 Th 0.97336 0.35562 0.99656 1.00000
  Cd1 Cd 0.27780 0.05074 0.04222 1.00000
  Cd2 Cd 0.66708 0.66317 0.95417 1.00000
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