Navigation

HEAS Data Platform · Materials Science Database

ThCdH5

Alexandria ALEX

Alex-ID: agm007354987 · Space group: Cmcm (#63)

Basic Information

Formula
ThCdH5
Alex-ID
agm007354987
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
159.11
ų
Cell a
9.5552
Å
Cell b
9.5552
Å
Cell c
4.5743
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCdH5
Th
2.00 · 14.3%
Cd
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1792
eV/atom
Formation energy
-0.2258
eV/atom
Corrected total energy
-52.2505
eV
Raw total energy
-52.2505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_2207_spg63

Decomposition

CdH4 Th4H15 Cd

Computed at

2024-08-14 02:16:46.183178

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: agm007354987).

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 agm007354987
data_agm007354987
_cell_length_a     9.55517
_cell_length_b     9.55517
_cell_length_c     4.57426
_cell_angle_alpha  89.99966
_cell_angle_beta   89.99966
_cell_angle_gamma  157.60522
_cell_volume       159.11336
_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 0.67417 0.32583 0.75000 1.00000
  Th2 Th 0.32583 0.67417 0.25000 1.00000
  Cd1 Cd 0.95132 0.04868 0.75000 1.00000
  Cd2 Cd 0.04868 0.95132 0.25000 1.00000
  H1 H 0.11627 0.88374 0.55777 1.00000
  H2 H 0.77855 0.22148 0.48992 1.00000
  H3 H 0.65062 0.34938 0.25000 1.00000
  H4 H 0.77852 0.22145 0.01008 1.00000
  H5 H 0.88374 0.11627 0.05777 1.00000
  H6 H 0.11626 0.88373 0.94223 1.00000
  H7 H 0.22148 0.77855 0.98992 1.00000
  H8 H 0.34938 0.65062 0.75000 1.00000
  H9 H 0.22145 0.77852 0.51008 1.00000
  H10 H 0.88373 0.11626 0.44223 1.00000
Get direct link