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KSrCuH4

Alexandria ALEX

Alex-ID: agm007655700 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KSrCuH4
Alex-ID
agm007655700
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
231.11
ų
Cell a
5.5229
Å
Cell b
5.5257
Å
Cell c
7.5973
Å
α angle
85.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrCuH4
K
2.00 · 14.3%
Sr
2.00 · 14.3%
Cu
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4063
eV/atom
Corrected total energy
-45.5091
eV
Raw total energy
-45.5091
eV

Electronic Structure

Indirect band gap
2.5006
eV
Direct band gap
2.6326
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_512_spg11

Decomposition

KSrCuH4

Computed at

2024-05-09 20:11:10.153360

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: agm007655700).

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 agm007655700
data_agm007655700
_cell_length_a     5.52285
_cell_length_b     5.52572
_cell_length_c     7.59733
_cell_angle_alpha  85.41338
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.11074
_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 0.25000 0.75983 0.39884 1.00000
  K2 K 0.75000 0.24017 0.60116 1.00000
  Sr1 Sr 0.25000 0.27616 0.98207 1.00000
  Sr2 Sr 0.75000 0.72384 0.01793 1.00000
  Cu1 Cu 0.25000 0.78322 0.80681 1.00000
  Cu2 Cu 0.75000 0.21678 0.19319 1.00000
  H1 H 0.51963 0.39547 0.23050 1.00000
  H2 H 0.01963 0.60453 0.76950 1.00000
  H3 H 0.48037 0.60453 0.76950 1.00000
  H4 H 0.98037 0.39547 0.23050 1.00000
  H5 H 0.25000 0.05101 0.70255 1.00000
  H6 H 0.75000 0.94899 0.29745 1.00000
  H7 H 0.25000 0.79668 0.02551 1.00000
  H8 H 0.75000 0.20332 0.97449 1.00000
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