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Ba2Ca(GaAs2)2

Alexandria ALEX

Alex-ID: agm004560433 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Ca(GaAs2)2
Alex-ID
agm004560433
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.56
ų
Cell a
4.2820
Å
Cell b
7.6936
Å
Cell c
8.3015
Å
α angle
108.51
°
β angle
104.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ca(GaAs2)2
Ba
2.00 · 22.2%
Ca
1.00 · 11.1%
Ga
2.00 · 22.2%
As
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.8666
eV/atom
Corrected total energy
-38.3033
eV
Raw total energy
-38.3033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0664
eV
DOS at Fermi level
1.9365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_207_spg12

Decomposition

Ba7Ga4As9 Ca5(GaAs3)2 Ba(GaAs)2

Computed at

2022-06-19 10:39:07.277573

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: agm004560433).

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 agm004560433
data_agm004560433
_cell_length_a     4.28199
_cell_length_b     7.69358
_cell_length_c     8.30146
_cell_angle_alpha  108.50866
_cell_angle_beta   104.94585
_cell_angle_gamma  90.00000
_cell_volume       249.56068
_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 0.12809 0.55672 0.25618 1.00000
  Ba2 Ba 0.87191 0.44328 0.74382 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.66650 0.97931 0.33299 1.00000
  Ga2 Ga 0.33350 0.02069 0.66701 1.00000
  As1 As 0.20955 0.18173 0.41910 1.00000
  As2 As 0.79045 0.81827 0.58090 1.00000
  As3 As 0.51992 0.74223 0.03985 1.00000
  As4 As 0.48008 0.25777 0.96015 1.00000
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