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Ba4Mn2Ag2As4O17

Alexandria ALEX

Alex-ID: agm005288367 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba4Mn2Ag2As4O17
Alex-ID
agm005288367
Elements
5
Sites
29
Space group
P1 (#1)
Crystal system
triclinic
Volume
466.28
ų
Cell a
6.0325
Å
Cell b
8.9061
Å
Cell c
9.5417
Å
α angle
65.50
°
β angle
88.59
°
γ angle
88.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Mn2Ag2As4O17
Ba
4.00 · 13.8%
Mn
2.00 · 6.9%
Ag
2.00 · 6.9%
As
4.00 · 13.8%
O
17.00 · 58.6%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-2.1871
eV/atom
Corrected total energy
-198.0464
eV
Raw total energy
-182.7457
eV

Electronic Structure

Indirect band gap
1.0158
eV
Direct band gap
1.1085
eV
DOS at Fermi level
-0.0284
Total magnetisation
7.9555
μB

Additional Information

Prototype ID

A2B2C4D4E17_1_spg1

Decomposition

Ba2As2O7 Mn2O3 Ag

Computed at

2023-05-12 15:38:42.936752

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: agm005288367).

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 agm005288367
data_agm005288367
_cell_length_a     6.03249
_cell_length_b     8.90610
_cell_length_c     9.54167
_cell_angle_alpha  65.49704
_cell_angle_beta   88.58736
_cell_angle_gamma  88.65406
_cell_volume       466.27599
_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 0.24291 0.22609 0.89065 1.00000
  Ba2 Ba 0.77110 0.78024 0.09931 1.00000
  Ba3 Ba 0.20925 0.77680 0.74607 1.00000
  Ba4 Ba 0.80089 0.24002 0.24393 1.00000
  Mn1 Mn 0.49048 0.49969 0.50037 1.00000
  Mn2 Mn 0.99380 0.50177 0.49940 1.00000
  Ag1 Ag 0.27934 0.17166 0.48876 1.00000
  Ag2 Ag 0.73117 0.83562 0.49534 1.00000
  As1 As 0.25346 0.50963 0.17220 1.00000
  As2 As 0.73686 0.48926 0.82862 1.00000
  As3 As 0.29254 0.89731 0.28997 1.00000
  As4 As 0.75335 0.09592 0.69524 1.00000
  O1 O 0.49613 0.46848 0.27574 1.00000
  O2 O 0.97562 0.51650 0.71232 1.00000
  O3 O 0.49613 0.53516 0.72207 1.00000
  O4 O 0.01507 0.47999 0.29049 1.00000
  O5 O 0.22072 0.37215 0.09120 1.00000
  O6 O 0.77125 0.62246 0.91384 1.00000
  O7 O 0.24356 0.35628 0.57791 1.00000
  O8 O 0.73862 0.63921 0.41890 1.00000
  O9 O 0.24618 0.71289 0.04504 1.00000
  O10 O 0.72573 0.28569 0.95674 1.00000
  O11 O 0.25245 0.68021 0.42094 1.00000
  O12 O 0.73424 0.31144 0.59203 1.00000
  O13 O 0.84765 0.02983 0.55585 1.00000
  O14 O 0.35155 0.96497 0.43969 1.00000
  O15 O 0.95738 0.02994 0.83087 1.00000
  O16 O 0.50534 0.01803 0.78375 1.00000
  O17 O 0.02334 0.96976 0.22615 1.00000
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