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Sm2Ge2H5

Alexandria ALEX

Alex-ID: agm007298712 · Space group: P1 (#1)

Basic Information

Formula
Sm2Ge2H5
Alex-ID
agm007298712
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
121.98
ų
Cell a
4.0677
Å
Cell b
6.1541
Å
Cell c
6.1049
Å
α angle
106.15
°
β angle
109.59
°
γ angle
109.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ge2H5
Sm
2.00 · 22.2%
Ge
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1919
eV/atom
Formation energy
-0.3921
eV/atom
Corrected total energy
-38.4091
eV
Raw total energy
-38.4091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_535_spg2

Decomposition

SmGeH SmH3 Ge

Computed at

2025-04-28 17:00:57

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: agm007298712).

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 agm007298712
data_agm007298712
_cell_length_a     4.06767
_cell_length_b     6.15411
_cell_length_c     6.10489
_cell_angle_alpha  106.14998
_cell_angle_beta   109.59418
_cell_angle_gamma  109.45676
_cell_volume       121.97855
_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 0.53279 0.31078 0.20335 1.00000
  Sm2 Sm 0.51072 0.66886 0.78905 1.00000
  Ge1 Ge 0.79728 0.17876 0.68827 1.00000
  Ge2 Ge 0.25994 0.79551 0.27225 1.00000
  H1 H 0.56195 0.69850 0.19729 1.00000
  H2 H 0.50590 0.27399 0.78125 1.00000
  H3 H 0.89823 0.64149 0.60359 1.00000
  H4 H 0.15177 0.36647 0.39684 1.00000
  H5 H 0.78142 0.06566 0.06812 1.00000
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