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Sm2Ge2HRu2

Alexandria ALEX

Alex-ID: agm004539743 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2Ge2HRu2
Alex-ID
agm004539743
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
124.66
ų
Cell a
4.1630
Å
Cell b
4.1630
Å
Cell c
7.7722
Å
α angle
105.53
°
β angle
105.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ge2HRu2
Sm
2.00 · 28.6%
Ge
2.00 · 28.6%
H
1.00 · 14.3%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.6650
eV/atom
Corrected total energy
-45.1283
eV
Raw total energy
-45.1283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

SmGeRu SmH2 Sm(GeRu)2

Computed at

2022-06-22 03:58:39.272424

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: agm004539743).

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 agm004539743
data_agm004539743
_cell_length_a     4.16297
_cell_length_b     4.16297
_cell_length_c     7.77223
_cell_angle_alpha  105.53404
_cell_angle_beta   105.53404
_cell_angle_gamma  90.00000
_cell_volume       124.66106
_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 0.15915 0.15915 0.31830 1.00000
  Sm2 Sm 0.84085 0.84085 0.68170 1.00000
  Ge1 Ge 0.39169 0.39169 0.78338 1.00000
  Ge2 Ge 0.60831 0.60831 0.21662 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
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