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SmZnH4

Alexandria ALEX

Alex-ID: agm006694584 · Space group: P-1 (#2)

Basic Information

Formula
SmZnH4
Alex-ID
agm006694584
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
126.66
ų
Cell a
4.0321
Å
Cell b
5.3573
Å
Cell c
7.0141
Å
α angle
108.68
°
β angle
118.03
°
γ angle
82.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZnH4
Sm
2.00 · 16.7%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-0.3334
eV/atom
Corrected total energy
-41.9221
eV
Raw total energy
-41.9221
eV

Electronic Structure

Indirect band gap
0.2823
eV
Direct band gap
0.5440
eV
DOS at Fermi level
0.0990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

ZnH2 SmH3 Zn

Computed at

2024-02-24 13:55:30

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: agm006694584).

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 agm006694584
data_agm006694584
_cell_length_a     4.03208
_cell_length_b     5.35733
_cell_length_c     7.01407
_cell_angle_alpha  108.67994
_cell_angle_beta   118.03352
_cell_angle_gamma  82.42751
_cell_volume       126.65883
_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
  Sm1 Sm 0.68697 0.72445 0.32880 1.00000
  Sm2 Sm 0.31303 0.27555 0.67120 1.00000
  Zn1 Zn 0.21433 0.18351 0.12248 1.00000
  Zn2 Zn 0.78567 0.81649 0.87752 1.00000
  H1 H 0.18285 0.91706 0.37190 1.00000
  H2 H 0.32503 0.85071 0.69021 1.00000
  H3 H 0.31534 0.39278 0.01610 1.00000
  H4 H 0.68466 0.60722 0.98390 1.00000
  H5 H 0.83217 0.56415 0.65480 1.00000
  H6 H 0.67497 0.14929 0.30979 1.00000
  H7 H 0.16783 0.43585 0.34520 1.00000
  H8 H 0.81715 0.08294 0.62810 1.00000
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