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Ba3(CdAs2)2

Alexandria ALEX

Alex-ID: agm002136160 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(CdAs2)2
Alex-ID
agm002136160
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.30
ų
Cell a
4.6520
Å
Cell b
7.4162
Å
Cell c
8.9477
Å
α angle
111.25
°
β angle
105.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(CdAs2)2
As
4.00 · 44.4%
Ba
3.00 · 33.3%
Cd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8474
eV/atom
Corrected total energy
-33.8401
eV
Raw total energy
-33.8401
eV

Electronic Structure

Indirect band gap
0.0718
eV
Direct band gap
0.2925
eV
DOS at Fermi level
0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_39_spg12

Decomposition

Ba3(CdAs2)2

Computed at

2018-06-01 15:59:03

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: agm002136160).

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 agm002136160
data_agm002136160
_cell_length_a     4.65196
_cell_length_b     7.41616
_cell_length_c     8.94773
_cell_angle_alpha  111.24659
_cell_angle_beta   105.06607
_cell_angle_gamma  89.99581
_cell_volume       276.29856
_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
  As1 As 0.49497 0.32599 0.98989 1.00000
  As2 As 0.79324 0.80774 0.58630 1.00000
  As3 As 0.50503 0.67401 0.01011 1.00000
  As4 As 0.20676 0.19226 0.41370 1.00000
  Ba1 Ba 0.85768 0.42111 0.71536 1.00000
  Ba2 Ba 0.14232 0.57889 0.28464 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.33090 0.02897 0.66165 1.00000
  Cd2 Cd 0.66910 0.97103 0.33835 1.00000
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