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BaCa3Ge2

Alexandria ALEX

Alex-ID: agm005602916 · Space group: Pmc2_1 (#26)

Basic Information

Formula
BaCa3Ge2
Alex-ID
agm005602916
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
375.42
ų
Cell a
4.9759
Å
Cell b
8.2087
Å
Cell c
9.1911
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa3Ge2
Ba
2.00 · 16.7%
Ca
6.00 · 50.0%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-0.5835
eV/atom
Corrected total energy
-41.3293
eV
Raw total energy
-41.3293
eV

Electronic Structure

Indirect band gap
0.1949
eV
Direct band gap
0.1949
eV
DOS at Fermi level
0.1353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

BaCaGe Ca2Ge

Computed at

2023-08-07 06:58:59.857923

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: agm005602916).

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 agm005602916
data_agm005602916
_cell_length_a     4.97590
_cell_length_b     8.20874
_cell_length_c     9.19110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       375.41835
_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 0.50000 0.52086 0.57503 1.00000
  Ba2 Ba 0.50000 0.02086 0.42497 1.00000
  Ca1 Ca 0.00000 0.46788 0.92905 1.00000
  Ca2 Ca 0.00000 0.96788 0.07095 1.00000
  Ca3 Ca 0.50000 0.64649 0.16690 1.00000
  Ca4 Ca 0.50000 0.14649 0.83310 1.00000
  Ca5 Ca 0.00000 0.35517 0.31460 1.00000
  Ca6 Ca 0.00000 0.85517 0.68540 1.00000
  Ge1 Ge 0.50000 0.77359 0.86238 1.00000
  Ge2 Ge 0.50000 0.27359 0.13762 1.00000
  Ge3 Ge 0.00000 0.23601 0.65312 1.00000
  Ge4 Ge 0.00000 0.73601 0.34688 1.00000
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