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MnAgCl4

Alexandria ALEX

Alex-ID: agm003736070 · Space group: P222 (#16)

Basic Information

Formula
MnAgCl4
Alex-ID
agm003736070
Elements
3
Sites
12
Space group
P222 (#16)
Crystal system
orthorhombic
Volume
399.31
ų
Cell a
6.8916
Å
Cell b
6.9397
Å
Cell c
8.3494
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAgCl4
Mn
2.00 · 16.7%
Ag
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-1.1263
eV/atom
Corrected total energy
-47.5877
eV
Raw total energy
-47.5877
eV

Electronic Structure

Indirect band gap
0.6171
eV
Direct band gap
0.6249
eV
DOS at Fermi level
-0.6456
Total magnetisation
8.1174
μB

Additional Information

Prototype ID

ABC4_1296_spg16

Decomposition

MnCl3 AgCl

Computed at

2022-04-18 09:19:26.657737

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: agm003736070).

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 agm003736070
data_agm003736070
_cell_length_a     6.89163
_cell_length_b     6.93968
_cell_length_c     8.34936
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.31378
_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
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.22032 0.28893 0.08896 1.00000
  Cl2 Cl 0.22032 0.71107 0.91104 1.00000
  Cl3 Cl 0.77968 0.28893 0.91104 1.00000
  Cl4 Cl 0.77968 0.71107 0.08896 1.00000
  Cl5 Cl 0.78967 0.78661 0.60082 1.00000
  Cl6 Cl 0.78967 0.21339 0.39918 1.00000
  Cl7 Cl 0.21033 0.78661 0.39918 1.00000
  Cl8 Cl 0.21033 0.21339 0.60082 1.00000
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