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SmZn2H7

Alexandria ALEX

Alex-ID: agm006202059 · Space group: Cm (#8)

Basic Information

Formula
SmZn2H7
Alex-ID
agm006202059
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
95.36
ų
Cell a
6.1764
Å
Cell b
6.1771
Å
Cell c
4.9643
Å
α angle
134.61
°
β angle
45.39
°
γ angle
115.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZn2H7
H
7.00 · 70.0%
Zn
2.00 · 20.0%
Sm
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1180
eV/atom
Formation energy
-0.1779
eV/atom
Corrected total energy
-31.7367
eV
Raw total energy
-31.7367
eV

Electronic Structure

Indirect band gap
1.2271
eV
Direct band gap
1.2271
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_800_spg166

Decomposition

ZnH2 SmH3

Computed at

2024-02-01 15:03:26

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: agm006202059).

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 agm006202059
data_agm006202059
_cell_length_a     6.17638
_cell_length_b     6.17713
_cell_length_c     4.96426
_cell_angle_alpha  134.60863
_cell_angle_beta   45.39183
_cell_angle_gamma  115.79473
_cell_volume       95.36239
_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
  H1 H 0.03198 0.91225 0.32666 1.00000
  H2 H 0.81226 0.90246 0.86874 1.00000
  H3 H 0.42650 0.51702 0.86890 1.00000
  H4 H 0.26900 0.06034 0.70523 1.00000
  H5 H 0.57637 0.75222 0.49301 1.00000
  H6 H 0.41679 0.29670 0.32659 1.00000
  H7 H 0.91841 0.41061 0.61154 1.00000
  Zn1 Zn 0.26603 0.06283 0.04587 1.00000
  Zn2 Zn 0.59068 0.73833 0.12995 1.00000
  Sm1 Sm 0.92437 0.40462 0.09169 1.00000
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