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Sr8CdH4

Alexandria ALEX

Alex-ID: agm098048005 · Space group: Pm (#6)

Basic Information

Formula
Sr8CdH4
Alex-ID
agm098048005
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
439.62
ų
Cell a
4.2366
Å
Cell b
10.1480
Å
Cell c
10.4553
Å
α angle
77.96
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8CdH4
Sr
8.00 · 61.5%
Cd
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.2737
eV/atom
Corrected total energy
-30.9567
eV
Raw total energy
-30.9567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
9.0429
Total magnetisation
-0.0034
μB

Additional Information

Prototype ID

AB4C8_1757_spg8

Decomposition

Sr2Cd Sr SrH2

Computed at

2025-06-16 00:22:32

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: agm098048005).

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 agm098048005
data_agm098048005
_cell_length_a     4.23664
_cell_length_b     10.14805
_cell_length_c     10.45531
_cell_angle_alpha  77.95585
_cell_angle_beta   90.00756
_cell_angle_gamma  89.99036
_cell_volume       439.61643
_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 0.76949 0.29322 0.07535 1.00000
  Sr2 Sr 0.76964 0.84952 0.15325 1.00000
  Sr3 Sr 0.76883 0.67434 0.55446 1.00000
  Sr4 Sr 0.76925 0.96004 0.75816 1.00000
  Sr5 Sr 0.26879 0.04267 0.42270 1.00000
  Sr6 Sr 0.26947 0.47434 0.32270 1.00000
  Sr7 Sr 0.26878 0.33294 0.70779 1.00000
  Sr8 Sr 0.26953 0.64372 0.93524 1.00000
  Cd1 Cd 0.26964 0.07009 0.97233 1.00000
  H1 H 0.76947 0.76236 0.94833 1.00000
  H2 H 0.26944 0.42445 0.09647 1.00000
  H3 H 0.26888 0.54126 0.53601 1.00000
  H4 H 0.76878 0.93106 0.51721 1.00000
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