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BaMn2ZnCl8

Alexandria ALEX

Alex-ID: agm004914432 · Space group: P2/m (#10)

Basic Information

Formula
BaMn2ZnCl8
Alex-ID
agm004914432
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
316.45
ų
Cell a
6.3769
Å
Cell b
6.1691
Å
Cell c
8.0575
Å
α angle
89.97
°
β angle
89.98
°
γ angle
86.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMn2ZnCl8
Ba
1.00 · 8.3%
Mn
2.00 · 16.7%
Zn
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
-1.7351
eV/atom
Corrected total energy
-52.3921
eV
Raw total energy
-52.3921
eV

Electronic Structure

Indirect band gap
2.0336
eV
Direct band gap
2.0811
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

BaZnCl4 MnCl2

Computed at

2022-12-20 13:57:35.178971

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: agm004914432).

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 agm004914432
data_agm004914432
_cell_length_a     6.37688
_cell_length_b     6.16905
_cell_length_c     8.05747
_cell_angle_alpha  89.97408
_cell_angle_beta   89.97709
_cell_angle_gamma  86.68900
_cell_volume       316.44624
_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 0.50010 0.50010 0.76956 1.00000
  Mn2 Mn 0.49990 0.49990 0.23044 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.17148 0.75925 0.20518 1.00000
  Cl2 Cl 0.66035 0.72205 0.00001 1.00000
  Cl3 Cl 0.82841 0.24061 0.20511 1.00000
  Cl4 Cl 0.82852 0.24075 0.79482 1.00000
  Cl5 Cl 0.33965 0.27795 0.99999 1.00000
  Cl6 Cl 0.17159 0.75939 0.79489 1.00000
  Cl7 Cl 0.63241 0.70212 0.50008 1.00000
  Cl8 Cl 0.36759 0.29788 0.49992 1.00000
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