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SrCa(ZnH3)2

Alexandria ALEX

Alex-ID: agm007729482 · Space group: C2/c (#15)

Basic Information

Formula
SrCa(ZnH3)2
Alex-ID
agm007729482
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
264.80
ų
Cell a
6.5318
Å
Cell b
6.5318
Å
Cell c
6.5391
Å
α angle
79.76
°
β angle
79.76
°
γ angle
99.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa(ZnH3)2
Sr
2.00 · 10.0%
Ca
2.00 · 10.0%
Zn
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.3607
eV/atom
Corrected total energy
-58.5875
eV
Raw total energy
-58.5875
eV

Electronic Structure

Indirect band gap
1.1961
eV
Direct band gap
1.5436
eV
DOS at Fermi level
-0.0027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

SrZn13 CaZnH4 SrZnH4 CaH2

Computed at

2024-03-15 20:25:53.748991

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: agm007729482).

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 agm007729482
data_agm007729482
_cell_length_a     6.53181
_cell_length_b     6.53181
_cell_length_c     6.53906
_cell_angle_alpha  79.76255
_cell_angle_beta   79.76255
_cell_angle_gamma  99.24013
_cell_volume       264.80161
_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 0.83629 0.16371 0.75000 1.00000
  Sr2 Sr 0.16371 0.83629 0.25000 1.00000
  Ca1 Ca 0.40365 0.59635 0.75000 1.00000
  Ca2 Ca 0.59635 0.40365 0.25000 1.00000
  Zn1 Zn 0.06599 0.37915 0.13316 1.00000
  Zn2 Zn 0.62085 0.93401 0.36684 1.00000
  Zn3 Zn 0.93401 0.62085 0.86684 1.00000
  Zn4 Zn 0.37915 0.06599 0.63316 1.00000
  H1 H 0.37208 0.91798 0.87254 1.00000
  H2 H 0.08202 0.62792 0.62746 1.00000
  H3 H 0.62792 0.08202 0.12746 1.00000
  H4 H 0.91798 0.37208 0.37254 1.00000
  H5 H 0.12582 0.16970 0.05125 1.00000
  H6 H 0.83030 0.87418 0.44875 1.00000
  H7 H 0.87418 0.83030 0.94875 1.00000
  H8 H 0.16970 0.12582 0.55125 1.00000
  H9 H 0.51746 0.31518 0.62657 1.00000
  H10 H 0.68482 0.48254 0.87343 1.00000
  H11 H 0.48254 0.68482 0.37343 1.00000
  H12 H 0.31518 0.51746 0.12657 1.00000
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