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BaSr3Ge4

Alexandria ALEX

Alex-ID: agm056806008 · Space group: Pmm2 (#25)

Basic Information

Formula
BaSr3Ge4
Alex-ID
agm056806008
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
243.91
ų
Cell a
4.2480
Å
Cell b
4.8884
Å
Cell c
11.7460
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr3Ge4
Ba
1.00 · 12.5%
Sr
3.00 · 37.5%
Ge
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.6122
eV/atom
Corrected total energy
-30.3582
eV
Raw total energy
-30.3582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
2.3112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_247_spg99

Decomposition

SrGe BaGe

Computed at

2024-12-05 05:12:51

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: agm056806008).

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 agm056806008
data_agm056806008
_cell_length_a     4.24797
_cell_length_b     4.88838
_cell_length_c     11.74605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.91481
_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 0.00000 0.50000 0.13969 1.00000
  Sr1 Sr 0.00000 0.00000 0.63871 1.00000
  Sr2 Sr 0.50000 0.00000 0.37088 1.00000
  Sr3 Sr 0.50000 0.50000 0.86025 1.00000
  Ge1 Ge 0.00000 0.50000 0.43614 1.00000
  Ge2 Ge 0.00000 0.00000 0.92204 1.00000
  Ge3 Ge 0.50000 0.00000 0.05788 1.00000
  Ge4 Ge 0.50000 0.50000 0.57441 1.00000
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