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Ba3(GeAs2)2

Alexandria ALEX

Alex-ID: agm005648591 · Space group: C2/c (#15)

Basic Information

Formula
Ba3(GeAs2)2
Alex-ID
agm005648591
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
589.71
ų
Cell a
8.2438
Å
Cell b
9.0410
Å
Cell c
9.1125
Å
α angle
119.74
°
β angle
90.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(GeAs2)2
Ba
6.00 · 33.3%
Ge
4.00 · 22.2%
As
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.7127
eV/atom
Corrected total energy
-80.0310
eV
Raw total energy
-80.0310
eV

Electronic Structure

Indirect band gap
0.0538
eV
Direct band gap
0.0865
eV
DOS at Fermi level
5.0421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

Ba(GeAs)2 Ba3As4 Ba2GeAs2

Computed at

2023-06-27 02:01:54.587846

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: agm005648591).

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 agm005648591
data_agm005648591
_cell_length_a     8.24385
_cell_length_b     9.04097
_cell_length_c     9.11249
_cell_angle_alpha  119.74070
_cell_angle_beta   90.24524
_cell_angle_gamma  90.00000
_cell_volume       589.70743
_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 0.11400 0.76815 0.73473 1.00000
  Ba2 Ba 0.38600 0.03342 0.26527 1.00000
  Ba3 Ba 0.88600 0.23185 0.26527 1.00000
  Ba4 Ba 0.61400 0.96658 0.73473 1.00000
  Ba5 Ba 0.75000 0.51983 1.00000 1.00000
  Ba6 Ba 0.25000 0.48017 0.00000 1.00000
  Ge1 Ge 0.50852 0.53624 0.37578 1.00000
  Ge2 Ge 0.99148 0.16046 0.62422 1.00000
  Ge3 Ge 0.49148 0.46376 0.62422 1.00000
  Ge4 Ge 0.00852 0.83954 0.37578 1.00000
  As1 As 0.48618 0.72231 0.89159 1.00000
  As2 As 0.01382 0.83071 0.10841 1.00000
  As3 As 0.51382 0.27769 0.10841 1.00000
  As4 As 0.98618 0.16929 0.89159 1.00000
  As5 As 0.82287 0.64756 0.42592 1.00000
  As6 As 0.67713 0.22164 0.57408 1.00000
  As7 As 0.17713 0.35244 0.57408 1.00000
  As8 As 0.32287 0.77836 0.42592 1.00000
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