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SrCe(AlH3)2

Alexandria ALEX

Alex-ID: agm007472001 · Space group: C2/c (#15)

Basic Information

Formula
SrCe(AlH3)2
Alex-ID
agm007472001
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
248.11
ų
Cell a
6.3920
Å
Cell b
6.3920
Å
Cell c
6.4470
Å
α angle
81.00
°
β angle
81.00
°
γ angle
103.26
°

Composition

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

Energy & Stability

Energy above hull
0.1436
eV/atom
Formation energy
-0.3402
eV/atom
Corrected total energy
-75.9093
eV
Raw total energy
-75.9093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
12.5235
Total magnetisation
1.4496
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

Sr2AlH7 CeAl3 SrAlH5 CeH3

Computed at

2024-03-05 13:34:26.939815

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: agm007472001).

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 agm007472001
data_agm007472001
_cell_length_a     6.39198
_cell_length_b     6.39198
_cell_length_c     6.44699
_cell_angle_alpha  81.00039
_cell_angle_beta   81.00039
_cell_angle_gamma  103.25903
_cell_volume       248.11126
_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
  Sr1 Sr 0.40583 0.59417 0.75000 1.00000
  Sr2 Sr 0.59417 0.40583 0.25000 1.00000
  Ce1 Ce 0.82186 0.17814 0.75000 1.00000
  Ce2 Ce 0.17814 0.82186 0.25000 1.00000
  Al1 Al 0.05920 0.29814 0.17228 1.00000
  Al2 Al 0.70186 0.94080 0.32772 1.00000
  Al3 Al 0.94080 0.70186 0.82772 1.00000
  Al4 Al 0.29814 0.05920 0.67228 1.00000
  H1 H 0.42468 0.95688 0.87388 1.00000
  H2 H 0.04312 0.57532 0.62612 1.00000
  H3 H 0.57532 0.04312 0.12612 1.00000
  H4 H 0.95688 0.42468 0.37388 1.00000
  H5 H 0.17214 0.24148 0.78168 1.00000
  H6 H 0.75852 0.82786 0.71832 1.00000
  H7 H 0.82786 0.75852 0.21832 1.00000
  H8 H 0.24148 0.17214 0.28168 1.00000
  H9 H 0.53421 0.29555 0.62554 1.00000
  H10 H 0.70445 0.46579 0.87446 1.00000
  H11 H 0.46579 0.70445 0.37446 1.00000
  H12 H 0.29555 0.53421 0.12554 1.00000
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