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Sm2ZnH7

Alexandria ALEX

Alex-ID: agm006202058 · Space group: R-3m (#166)

Basic Information

Formula
Sm2ZnH7
Alex-ID
agm006202058
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
135.14
ų
Cell a
4.9767
Å
Cell b
4.9766
Å
Cell c
6.9286
Å
α angle
111.08
°
β angle
68.89
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ZnH7
H
7.00 · 70.0%
Sm
2.00 · 20.0%
Zn
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2419
eV/atom
Formation energy
-0.3060
eV/atom
Corrected total energy
-36.4637
eV
Raw total energy
-36.4637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

ZnH2 SmH3 Zn

Computed at

2024-02-01 14:55:58

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: agm006202058).

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 agm006202058
data_agm006202058
_cell_length_a     4.97668
_cell_length_b     4.97662
_cell_length_c     6.92863
_cell_angle_alpha  111.07797
_cell_angle_beta   68.89107
_cell_angle_gamma  120.02554
_cell_volume       135.14038
_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 0.10330 0.76240 0.14319 1.00000
  H2 H 0.84312 0.94899 0.85041 1.00000
  H3 H 0.38019 0.48615 0.85045 1.00000
  H4 H 0.10329 0.22557 0.14310 1.00000
  H5 H 0.47319 0.85553 0.49686 1.00000
  H6 H 0.56641 0.22555 0.14324 1.00000
  H7 H 0.84322 0.48609 0.85060 1.00000
  Sm1 Sm 0.36045 0.96870 0.83527 1.00000
  Sm2 Sm 0.58596 0.74281 0.15847 1.00000
  Zn1 Zn 0.97326 0.35560 0.99659 1.00000
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