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Sm4ErH2

Alexandria ALEX

Alex-ID: agm096249124 · Space group: Cm (#8)

Basic Information

Formula
Sm4ErH2
Alex-ID
agm096249124
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
169.96
ų
Cell a
3.6246
Å
Cell b
5.1288
Å
Cell c
9.6613
Å
α angle
74.73
°
β angle
79.22
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4ErH2
Sm
4.00 · 57.1%
Er
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-0.2421
eV/atom
Corrected total energy
-31.6309
eV
Raw total energy
-31.6309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6190_spg119

Decomposition

ErH2 Sm

Computed at

2025-04-10 19:43:34

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: agm096249124).

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 agm096249124
data_agm096249124
_cell_length_a     3.62457
_cell_length_b     5.12879
_cell_length_c     9.66129
_cell_angle_alpha  74.72905
_cell_angle_beta   79.21566
_cell_angle_gamma  90.02942
_cell_volume       169.96309
_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 0.71281 0.61215 0.21564 1.00000
  Sm2 Sm 0.91142 0.80801 0.81961 1.00000
  Sm3 Sm 0.11486 0.00410 0.41372 1.00000
  Sm4 Sm 0.51748 0.40134 0.61020 1.00000
  Er1 Er 0.31496 0.20393 0.01233 1.00000
  H1 H 0.81269 0.97005 0.01661 1.00000
  H2 H 0.11579 0.50042 0.41191 1.00000
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