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SrThGeH2

Alexandria ALEX

Alex-ID: agm007288236 · Space group: Cmcm (#63)

Basic Information

Formula
SrThGeH2
Alex-ID
agm007288236
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
214.65
ų
Cell a
6.8353
Å
Cell b
6.8353
Å
Cell c
7.8221
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrThGeH2
Sr
2.00 · 20.0%
Th
2.00 · 20.0%
Ge
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.5829
eV/atom
Corrected total energy
-46.2468
eV
Raw total energy
-46.2468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0919
eV
DOS at Fermi level
0.6657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1673_spg63

Decomposition

SrH2 ThGe

Computed at

2024-03-15 15:16:15.688324

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: agm007288236).

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 agm007288236
data_agm007288236
_cell_length_a     6.83526
_cell_length_b     6.83526
_cell_length_c     7.82211
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.03032
_cell_volume       214.65246
_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
  Sr1 Sr 0.26944 0.73056 0.75000 1.00000
  Sr2 Sr 0.73056 0.26944 0.25000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.56093 0.43907 0.75000 1.00000
  Ge2 Ge 0.43907 0.56093 0.25000 1.00000
  H1 H 0.82446 0.17554 0.56722 1.00000
  H2 H 0.17554 0.82446 0.43278 1.00000
  H3 H 0.82446 0.17554 0.93278 1.00000
  H4 H 0.17554 0.82446 0.06722 1.00000
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