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CeTh(AlH3)2

Alexandria ALEX

Alex-ID: agm007709104 · Space group: C2/c (#15)

Basic Information

Formula
CeTh(AlH3)2
Alex-ID
agm007709104
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
237.02
ų
Cell a
6.2696
Å
Cell b
6.2696
Å
Cell c
6.3735
Å
α angle
81.12
°
β angle
81.12
°
γ angle
102.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTh(AlH3)2
Ce
2.00 · 10.0%
Th
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
-0.3622
eV/atom
Corrected total energy
-87.8149
eV
Raw total energy
-87.8149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
13.9953
Total magnetisation
1.6690
μB

Additional Information

Prototype ID

ABC2D6_418_spg15

Decomposition

Th4H15 CeH3 CeAl3 Al

Computed at

2024-02-08 21:28:18

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: agm007709104).

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 agm007709104
data_agm007709104
_cell_length_a     6.26962
_cell_length_b     6.26962
_cell_length_c     6.37349
_cell_angle_alpha  81.11782
_cell_angle_beta   81.11782
_cell_angle_gamma  102.51146
_cell_volume       237.02019
_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
  Ce1 Ce 0.17942 0.82058 0.75000 1.00000
  Ce2 Ce 0.82058 0.17942 0.25000 1.00000
  Th1 Th 0.59489 0.40511 0.75000 1.00000
  Th2 Th 0.40511 0.59489 0.25000 1.00000
  Al1 Al 0.94073 0.70368 0.33745 1.00000
  Al2 Al 0.29632 0.05927 0.16255 1.00000
  Al3 Al 0.05927 0.29632 0.66255 1.00000
  Al4 Al 0.70368 0.94073 0.83745 1.00000
  H1 H 0.56473 0.06013 0.63631 1.00000
  H2 H 0.93987 0.43527 0.86369 1.00000
  H3 H 0.43527 0.93987 0.36369 1.00000
  H4 H 0.06013 0.56473 0.13631 1.00000
  H5 H 0.82997 0.76193 0.68995 1.00000
  H6 H 0.23807 0.17003 0.81005 1.00000
  H7 H 0.17003 0.23807 0.31005 1.00000
  H8 H 0.76193 0.82997 0.18995 1.00000
  H9 H 0.46287 0.69080 0.88017 1.00000
  H10 H 0.30920 0.53713 0.61983 1.00000
  H11 H 0.53713 0.30920 0.11983 1.00000
  H12 H 0.69080 0.46287 0.38017 1.00000
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