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SmErH6

Alexandria ALEX

Alex-ID: agm079762899 · Space group: Pmm2 (#25)

Basic Information

Formula
SmErH6
Alex-ID
agm079762899
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
71.32
ų
Cell a
3.7530
Å
Cell b
5.4343
Å
Cell c
4.8318
Å
α angle
89.97
°
β angle
90.04
°
γ angle
133.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmErH6
Sm
1.00 · 12.5%
Er
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.6476
eV/atom
Corrected total energy
-33.9058
eV
Raw total energy
-33.9058
eV

Electronic Structure

Indirect band gap
0.8177
eV
Direct band gap
1.0599
eV
DOS at Fermi level
-0.0124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_0_spg166

Decomposition

SmH3 ErH3

Computed at

2025-06-26 05:16:39

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: agm079762899).

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 agm079762899
data_agm079762899
_cell_length_a     3.75300
_cell_length_b     5.43431
_cell_length_c     4.83182
_cell_angle_alpha  89.97080
_cell_angle_beta   90.04211
_cell_angle_gamma  133.63886
_cell_volume       71.31724
_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 0.68915 0.87651 0.78123 1.00000
  Er1 Er 0.76118 0.44863 0.28132 1.00000
  H1 H 0.27588 0.96324 0.04645 1.00000
  H2 H 0.59729 0.78477 0.28129 1.00000
  H3 H 0.16330 0.35090 0.52303 1.00000
  H4 H 0.27584 0.96332 0.51608 1.00000
  H5 H 0.82402 0.51167 0.78115 1.00000
  H6 H 0.16334 0.35097 0.03946 1.00000
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