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SmCu2HgH8

Alexandria ALEX

Alex-ID: agm007410488 · Space group: P-1 (#2)

Basic Information

Formula
SmCu2HgH8
Alex-ID
agm007410488
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
116.76
ų
Cell a
4.3627
Å
Cell b
5.1016
Å
Cell c
6.9907
Å
α angle
109.15
°
β angle
97.51
°
γ angle
121.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCu2HgH8
Sm
1.00 · 8.3%
Cu
2.00 · 16.7%
Hg
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2583
eV/atom
Formation energy
-0.0002
eV/atom
Corrected total energy
-39.3242
eV
Raw total energy
-39.3242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_323_spg148

Decomposition

CuH4 SmH3 Cu HgH4

Computed at

2024-10-22 02:27:23.041721

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: agm007410488).

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 agm007410488
data_agm007410488
_cell_length_a     4.36274
_cell_length_b     5.10163
_cell_length_c     6.99074
_cell_angle_alpha  109.14703
_cell_angle_beta   97.50551
_cell_angle_gamma  121.17093
_cell_volume       116.75774
_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 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.55962 0.69741 0.22896 1.00000
  Cu2 Cu 0.44038 0.30259 0.77104 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.65088 0.75194 0.47650 1.00000
  H2 H 0.83182 0.52334 0.17294 1.00000
  H3 H 0.34912 0.24806 0.52350 1.00000
  H4 H 0.51960 0.97967 0.20023 1.00000
  H5 H 0.48040 0.02033 0.79977 1.00000
  H6 H 0.02895 0.51092 0.17496 1.00000
  H7 H 0.97105 0.48908 0.82504 1.00000
  H8 H 0.16818 0.47666 0.82706 1.00000
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