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SrCeGeH2

Alexandria ALEX

Alex-ID: agm007288013 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SrCeGeH2
Alex-ID
agm007288013
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
204.20
ų
Cell a
6.8077
Å
Cell b
6.8077
Å
Cell c
7.5370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCeGeH2
Sr
2.00 · 20.0%
Ce
2.00 · 20.0%
Ge
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1119
eV/atom
Formation energy
-0.5617
eV/atom
Corrected total energy
-43.0573
eV
Raw total energy
-43.0573
eV

Electronic Structure

Indirect band gap
0.0102
eV
Direct band gap
0.0243
eV
DOS at Fermi level
3.9983
Total magnetisation
-0.2468
μB

Additional Information

Prototype ID

ABCD2_1515_spg11

Decomposition

CeGeH Ce5Ge4 Sr2Ge SrH2

Computed at

2024-05-09 18:22:05.413577

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: agm007288013).

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 agm007288013
data_agm007288013
_cell_length_a     6.80773
_cell_length_b     6.80773
_cell_length_c     7.53697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.22482
_cell_volume       204.20425
_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 0.26960 0.73040 0.25000 1.00000
  Sr2 Sr 0.73040 0.26960 0.75000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.56130 0.43870 0.25000 1.00000
  Ge2 Ge 0.43870 0.56130 0.75000 1.00000
  H1 H 0.82524 0.17476 0.06533 1.00000
  H2 H 0.17476 0.82524 0.93467 1.00000
  H3 H 0.82524 0.17476 0.43467 1.00000
  H4 H 0.17476 0.82524 0.56533 1.00000
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