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BaMn(AgCl4)2

Alexandria ALEX

Alex-ID: agm004883550 · Space group: P-1 (#2)

Basic Information

Formula
BaMn(AgCl4)2
Alex-ID
agm004883550
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
352.52
ų
Cell a
6.3122
Å
Cell b
7.0460
Å
Cell c
8.5826
Å
α angle
68.55
°
β angle
90.02
°
γ angle
96.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMn(AgCl4)2
Ba
1.00 · 8.3%
Mn
1.00 · 8.3%
Ag
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-1.4986
eV/atom
Corrected total energy
-44.8083
eV
Raw total energy
-44.8083
eV

Electronic Structure

Indirect band gap
0.5563
eV
Direct band gap
0.5866
eV
DOS at Fermi level
-0.3650
Total magnetisation
2.9878
μB

Additional Information

Prototype ID

ABC2D8_290_spg2

Decomposition

Mn(AgCl3)2 BaCl2

Computed at

2022-12-20 14:48:43.199413

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: agm004883550).

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 agm004883550
data_agm004883550
_cell_length_a     6.31224
_cell_length_b     7.04601
_cell_length_c     8.58256
_cell_angle_alpha  68.54821
_cell_angle_beta   90.01654
_cell_angle_gamma  96.65152
_cell_volume       352.51899
_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 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50990 0.33041 0.71297 1.00000
  Ag2 Ag 0.49010 0.66959 0.28703 1.00000
  Cl1 Cl 0.08687 0.76168 0.25673 1.00000
  Cl2 Cl 0.68844 0.79592 0.00821 1.00000
  Cl3 Cl 0.83834 0.17199 0.13633 1.00000
  Cl4 Cl 0.91313 0.23832 0.74327 1.00000
  Cl5 Cl 0.31156 0.20408 0.99179 1.00000
  Cl6 Cl 0.16166 0.82801 0.86367 1.00000
  Cl7 Cl 0.55626 0.73318 0.56367 1.00000
  Cl8 Cl 0.44374 0.26682 0.43633 1.00000
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