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Ba2Ac(CuGe)2

Alexandria ALEX

Alex-ID: agm025295256 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Ac(CuGe)2
Alex-ID
agm025295256
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.56
ų
Cell a
13.2081
Å
Cell b
13.2081
Å
Cell c
13.2081
Å
α angle
19.46
°
β angle
19.46
°
γ angle
19.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ac(CuGe)2
Ba
2.00 · 28.6%
Ac
1.00 · 14.3%
Cu
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.4303
eV/atom
Corrected total energy
-28.5207
eV
Raw total energy
-28.5207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1658
Total magnetisation
0.3286
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

AcCuGe Ba2Ge Cu

Computed at

2024-11-15 15:42:21.700201

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: agm025295256).

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 agm025295256
data_agm025295256
_cell_length_a     13.20810
_cell_length_b     13.20810
_cell_length_c     13.20810
_cell_angle_alpha  19.45784
_cell_angle_beta   19.45784
_cell_angle_gamma  19.45784
_cell_volume       223.55709
_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 0.10977 0.10977 0.10977 1.00000
  Ba2 Ba 0.89023 0.89023 0.89023 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.61310 0.61310 0.61310 1.00000
  Cu2 Cu 0.38690 0.38690 0.38690 1.00000
  Ge1 Ge 0.72126 0.72126 0.72126 1.00000
  Ge2 Ge 0.27874 0.27874 0.27874 1.00000
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