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Th(CdH4)2

Alexandria ALEX

Alex-ID: agm006626041 · Space group: R-3m (#166)

Basic Information

Formula
Th(CdH4)2
Alex-ID
agm006626041
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
113.93
ų
Cell a
6.8517
Å
Cell b
6.8517
Å
Cell c
6.8517
Å
α angle
38.88
°
β angle
38.88
°
γ angle
38.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(CdH4)2
Th
1.00 · 9.1%
Cd
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2474
eV/atom
Formation energy
-0.0296
eV/atom
Corrected total energy
-35.5134
eV
Raw total energy
-35.5134
eV

Electronic Structure

Indirect band gap
1.3212
eV
Direct band gap
1.3528
eV
DOS at Fermi level
-0.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_355_spg12

Decomposition

CdH4 Th4H15 Cd

Computed at

2024-08-07 23:27:33.775542

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: agm006626041).

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 agm006626041
data_agm006626041
_cell_length_a     6.85175
_cell_length_b     6.85175
_cell_length_c     6.85175
_cell_angle_alpha  38.87718
_cell_angle_beta   38.87718
_cell_angle_gamma  38.87718
_cell_volume       113.93450
_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
  Cd1 Cd 0.78216 0.78216 0.78216 1.00000
  Cd2 Cd 0.21784 0.21784 0.21784 1.00000
  H1 H 0.46694 0.46694 0.90536 1.00000
  H2 H 0.09464 0.53306 0.53306 1.00000
  H3 H 0.87762 0.87762 0.87762 1.00000
  H4 H 0.12238 0.12238 0.12238 1.00000
  H5 H 0.90536 0.46694 0.46694 1.00000
  H6 H 0.53306 0.53306 0.09464 1.00000
  H7 H 0.53306 0.09464 0.53306 1.00000
  H8 H 0.46694 0.90536 0.46694 1.00000
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