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Ce8ScH4

Alexandria ALEX

Alex-ID: agm097570601 · Space group: Pm (#6)

Basic Information

Formula
Ce8ScH4
Alex-ID
agm097570601
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
254.71
ų
Cell a
3.2840
Å
Cell b
9.6147
Å
Cell c
9.4540
Å
α angle
58.57
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8ScH4
Ce
8.00 · 61.5%
Sc
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1472
eV/atom
Formation energy
-0.1694
eV/atom
Corrected total energy
-68.9643
eV
Raw total energy
-68.9643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
29.3643
Total magnetisation
1.5737
μB

Additional Information

Prototype ID

AB4C8_786_spg8

Decomposition

ScH2 Ce CeH2

Computed at

2025-06-21 19:57:29

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: agm097570601).

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 agm097570601
data_agm097570601
_cell_length_a     3.28397
_cell_length_b     9.61467
_cell_length_c     9.45401
_cell_angle_alpha  58.57059
_cell_angle_beta   90.01052
_cell_angle_gamma  90.00736
_cell_volume       254.70841
_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 0.30758 0.06157 0.32830 1.00000
  Ce2 Ce 0.80762 0.66916 0.02424 1.00000
  Ce3 Ce 0.30750 0.65226 0.68722 1.00000
  Ce4 Ce 0.30763 0.36164 0.67947 1.00000
  Ce5 Ce 0.80772 0.70076 0.30689 1.00000
  Ce6 Ce 0.30768 0.32229 0.37949 1.00000
  Ce7 Ce 0.80790 0.30027 0.03773 1.00000
  Ce8 Ce 0.80770 0.97995 0.71237 1.00000
  Sc1 Sc 0.30794 0.99961 0.00623 1.00000
  H1 H 0.80789 0.14882 0.85264 1.00000
  H2 H 0.30780 0.50728 0.98206 1.00000
  H3 H 0.80764 0.42572 0.47750 1.00000
  H4 H 0.80740 0.87067 0.52586 1.00000
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