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Sr2CdH

Alexandria ALEX

Alex-ID: agm005787136 · Space group: Cccm (#66)

Basic Information

Formula
Sr2CdH
Alex-ID
agm005787136
Elements
3
Sites
8
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
237.23
ų
Cell a
5.8210
Å
Cell b
5.8482
Å
Cell c
7.5574
Å
α angle
112.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CdH
Sr
4.00 · 50.0%
Cd
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.3688
eV/atom
Corrected total energy
-18.0352
eV
Raw total energy
-18.0352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.9595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1157_spg66

Decomposition

Sr3Cd2 SrH2

Computed at

2023-07-10 04:48:39.816558

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: agm005787136).

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 agm005787136
data_agm005787136
_cell_length_a     5.82101
_cell_length_b     5.84819
_cell_length_c     7.55737
_cell_angle_alpha  112.76296
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.23315
_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 0.75000 0.04009 0.29149 1.00000
  Sr2 Sr 0.25000 0.24861 0.70851 1.00000
  Sr3 Sr 0.25000 0.50142 0.29152 1.00000
  Sr4 Sr 0.75000 0.70990 0.70848 1.00000
  Cd1 Cd 0.75000 0.37525 0.00003 1.00000
  Cd2 Cd 0.25000 0.87522 0.99997 1.00000
  H1 H 0.00000 0.37495 0.50000 1.00000
  H2 H 0.50000 0.37495 0.50000 1.00000
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