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Sm2(ErH3)3

Alexandria ALEX

Alex-ID: agm006207366 · Space group: P-1 (#2)

Basic Information

Formula
Sm2(ErH3)3
Alex-ID
agm006207366
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
172.81
ų
Cell a
5.7997
Å
Cell b
5.6725
Å
Cell c
6.9668
Å
α angle
91.55
°
β angle
61.64
°
γ angle
117.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2(ErH3)3
Sm
2.00 · 14.3%
Er
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2307
eV/atom
Formation energy
-0.5215
eV/atom
Corrected total energy
-59.5942
eV
Raw total energy
-59.5942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
5.2542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_526_spg1

Decomposition

Sm3ErH8 SmEr3H8 Sm

Computed at

2024-02-02 12:04:09

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: agm006207366).

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 agm006207366
data_agm006207366
_cell_length_a     5.79971
_cell_length_b     5.67254
_cell_length_c     6.96678
_cell_angle_alpha  91.54628
_cell_angle_beta   61.63705
_cell_angle_gamma  117.76682
_cell_volume       172.81470
_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 0.59890 0.79180 0.59976 1.00000
  Sm2 Sm 0.40110 0.20820 0.40024 1.00000
  Er1 Er 0.15751 0.59901 0.22537 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.84249 0.40099 0.77463 1.00000
  H1 H 0.72714 0.46394 0.53203 1.00000
  H2 H 0.80402 0.14242 0.30482 1.00000
  H3 H 0.50000 1.00000 0.00000 1.00000
  H4 H 0.19598 0.85758 0.69518 1.00000
  H5 H 0.94473 0.07672 0.70790 1.00000
  H6 H 0.05527 0.92329 0.29210 1.00000
  H7 H 0.27286 0.53606 0.46797 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 1.00000 1.00000
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