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BaCa3(InGe2)2

Alexandria ALEX

Alex-ID: agm011566482 · Space group: Amm2 (#38)

Basic Information

Formula
BaCa3(InGe2)2
Alex-ID
agm011566482
Elements
4
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
266.01
ų
Cell a
7.5438
Å
Cell b
7.5438
Å
Cell c
4.6767
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa3(InGe2)2
Ba
1.00 · 10.0%
Ca
3.00 · 30.0%
In
2.00 · 20.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-0.4862
eV/atom
Corrected total energy
-36.7993
eV
Raw total energy
-36.7993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
6.0497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_25_spg38

Decomposition

BaIn4 BaGe2 CaGe

Computed at

2024-04-21 10:02:36.446428

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: agm011566482).

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 agm011566482
data_agm011566482
_cell_length_a     7.54383
_cell_length_b     7.54383
_cell_length_c     4.67672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.88086
_cell_volume       266.00587
_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 0.82500 0.17500 0.00000 1.00000
  Ca1 Ca 0.17682 0.82318 0.00000 1.00000
  Ca2 Ca 0.32305 0.32848 0.00000 1.00000
  Ca3 Ca 0.67152 0.67695 0.00000 1.00000
  In1 In 0.00469 0.50491 0.50000 1.00000
  In2 In 0.49509 0.99531 0.50000 1.00000
  Ge1 Ge 0.37168 0.62832 0.50000 1.00000
  Ge2 Ge 0.60749 0.39251 0.50000 1.00000
  Ge3 Ge 0.88777 0.86312 0.50000 1.00000
  Ge4 Ge 0.13688 0.11223 0.50000 1.00000
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