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KSrZnH4

Alexandria ALEX

Alex-ID: agm007657408 · Space group: P2_1/m (#11)

Basic Information

Formula
KSrZnH4
Alex-ID
agm007657408
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
280.03
ų
Cell a
5.0533
Å
Cell b
6.3593
Å
Cell c
8.8205
Å
α angle
98.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrZnH4
K
2.00 · 14.3%
Sr
2.00 · 14.3%
Zn
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1355
eV/atom
Formation energy
-0.2976
eV/atom
Corrected total energy
-38.2247
eV
Raw total energy
-38.2247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1714
eV
DOS at Fermi level
2.4701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_649_spg11

Decomposition

SrZn13 K2ZnH4 SrZnH4 SrH2

Computed at

2024-06-24 12:12:23.205378

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: agm007657408).

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 agm007657408
data_agm007657408
_cell_length_a     5.05332
_cell_length_b     6.35935
_cell_length_c     8.82048
_cell_angle_alpha  98.91130
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.03176
_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
  K1 K 0.75000 0.74511 0.08812 1.00000
  K2 K 0.25000 0.25489 0.91188 1.00000
  Sr1 Sr 0.75000 0.77477 0.59610 1.00000
  Sr2 Sr 0.25000 0.22523 0.40390 1.00000
  Zn1 Zn 0.75000 0.28733 0.64223 1.00000
  Zn2 Zn 0.25000 0.71267 0.35777 1.00000
  H1 H 0.50679 0.87342 0.36264 1.00000
  H2 H 0.00679 0.12658 0.63736 1.00000
  H3 H 0.49321 0.12658 0.63736 1.00000
  H4 H 0.99321 0.87342 0.36264 1.00000
  H5 H 0.75000 0.49870 0.77432 1.00000
  H6 H 0.25000 0.50130 0.22568 1.00000
  H7 H 0.75000 0.37882 0.46806 1.00000
  H8 H 0.25000 0.62118 0.53194 1.00000
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