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Ba2Sm2Ge2H

Alexandria ALEX

Alex-ID: agm006629652 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba2Sm2Ge2H
Alex-ID
agm006629652
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.73
ų
Cell a
9.5686
Å
Cell b
9.5686
Å
Cell c
9.5686
Å
α angle
150.98
°
β angle
150.98
°
γ angle
41.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sm2Ge2H
Ba
2.00 · 28.6%
Sm
2.00 · 28.6%
Ge
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.5879
eV/atom
Corrected total energy
-29.8824
eV
Raw total energy
-29.8824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3848
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Ba2Ge Sm4Ge3 SmH2 Ba

Computed at

2024-03-01 12:08:02.079956

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: agm006629652).

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 agm006629652
data_agm006629652
_cell_length_a     9.56861
_cell_length_b     9.56861
_cell_length_c     9.56861
_cell_angle_alpha  150.97854
_cell_angle_beta   150.97854
_cell_angle_gamma  41.50688
_cell_volume       205.73048
_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
  Ba1 Ba 0.17932 0.17932 0.00000 1.00000
  Ba2 Ba 0.82068 0.82068 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.38480 0.38480 0.00000 1.00000
  Ge2 Ge 0.61520 0.61520 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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