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SrCuNiH6

Alexandria ALEX

Alex-ID: agm007017762 · Space group: Imma (#74)

Basic Information

Formula
SrCuNiH6
Alex-ID
agm007017762
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
156.55
ų
Cell a
6.0411
Å
Cell b
6.0411
Å
Cell c
6.0411
Å
α angle
120.61
°
β angle
118.79
°
γ angle
90.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCuNiH6
Sr
2.00 · 11.1%
Cu
2.00 · 11.1%
Ni
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
-0.2214
eV/atom
Corrected total energy
-66.1293
eV
Raw total energy
-66.1293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

SrCuNiH6

Computed at

2025-05-27 19:37:42

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: agm007017762).

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 agm007017762
data_agm007017762
_cell_length_a     6.04110
_cell_length_b     6.04110
_cell_length_c     6.04110
_cell_angle_alpha  120.61088
_cell_angle_beta   118.78980
_cell_angle_gamma  90.52699
_cell_volume       156.54502
_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 0.61999 0.36999 0.25000 1.00000
  Sr2 Sr 0.38001 0.63001 0.75000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.68781 0.93781 0.75000 1.00000
  H2 H 0.09449 0.34449 0.75000 1.00000
  H3 H 0.09703 0.32001 0.16419 1.00000
  H4 H 0.65582 0.93284 0.33581 1.00000
  H5 H 0.09703 0.93284 0.77702 1.00000
  H6 H 0.65582 0.32001 0.72298 1.00000
  H7 H 0.31219 0.06219 0.25000 1.00000
  H8 H 0.90551 0.65551 0.25000 1.00000
  H9 H 0.90297 0.67999 0.83581 1.00000
  H10 H 0.34418 0.06716 0.66419 1.00000
  H11 H 0.90297 0.06716 0.22298 1.00000
  H12 H 0.34418 0.67999 0.27702 1.00000
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