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Ba2AgAs2

Alexandria ALEX

Alex-ID: agm003403249 · Space group: C2/m (#12)

Basic Information

Formula
Ba2AgAs2
Alex-ID
agm003403249
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.41
ų
Cell a
4.6235
Å
Cell b
6.5160
Å
Cell c
11.3988
Å
α angle
76.45
°
β angle
78.30
°
γ angle
69.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AgAs2
Ba
4.00 · 40.0%
Ag
2.00 · 20.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.8416
eV/atom
Corrected total energy
-40.4071
eV
Raw total energy
-40.4071
eV

Electronic Structure

Indirect band gap
0.0339
eV
Direct band gap
0.1595
eV
DOS at Fermi level
0.4866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_43_spg12

Decomposition

BaAgAs BaAs

Computed at

2022-02-09 18:28:20.674324

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: agm003403249).

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 agm003403249
data_agm003403249
_cell_length_a     4.62354
_cell_length_b     6.51601
_cell_length_c     11.39876
_cell_angle_alpha  76.44726
_cell_angle_beta   78.29874
_cell_angle_gamma  69.21986
_cell_volume       309.41388
_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 0.69642 0.25425 0.35292 1.00000
  Ba2 Ba 0.91363 0.26505 0.90769 1.00000
  Ba3 Ba 0.30358 0.74575 0.64708 1.00000
  Ba4 Ba 0.08637 0.73495 0.09231 1.00000
  Ag1 Ag 0.57731 0.16529 0.68009 1.00000
  Ag2 Ag 0.42269 0.83471 0.31991 1.00000
  As1 As 0.04470 0.32766 0.58295 1.00000
  As2 As 0.65908 0.82208 0.85976 1.00000
  As3 As 0.95530 0.67234 0.41705 1.00000
  As4 As 0.34092 0.17792 0.14024 1.00000
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