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Ba3(AgAs2)2

Alexandria ALEX

Alex-ID: agm005607935 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(AgAs2)2
Alex-ID
agm005607935
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.14
ų
Cell a
4.7730
Å
Cell b
6.5220
Å
Cell c
9.0501
Å
α angle
98.13
°
β angle
90.00
°
γ angle
111.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(AgAs2)2
Ba
3.00 · 33.3%
Ag
2.00 · 22.2%
As
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.7465
eV/atom
Corrected total energy
-36.7877
eV
Raw total energy
-36.7877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0434
eV
DOS at Fermi level
1.2189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_300_spg12

Decomposition

Ba3As4 BaAgAs BaAs3

Computed at

2023-06-26 17:27:18.923050

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: agm005607935).

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 agm005607935
data_agm005607935
_cell_length_a     4.77297
_cell_length_b     6.52199
_cell_length_c     9.05013
_cell_angle_alpha  98.12705
_cell_angle_beta   89.99998
_cell_angle_gamma  111.46383
_cell_volume       259.14316
_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 0.65983 0.31965 0.66919 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.34017 0.68035 0.33081 1.00000
  Ag1 Ag 0.61809 0.23617 0.27591 1.00000
  Ag2 Ag 0.38191 0.76383 0.72409 1.00000
  As1 As 0.72057 0.44113 0.04043 1.00000
  As2 As 0.27943 0.55887 0.95957 1.00000
  As3 As 0.93691 0.87382 0.61416 1.00000
  As4 As 0.06309 0.12618 0.38584 1.00000
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