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SrMnCl4

Alexandria ALEX

Alex-ID: agm005755953 · Space group: I4_1/amd (#141)

Basic Information

Formula
SrMnCl4
Alex-ID
agm005755953
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
368.26
ų
Cell a
7.8421
Å
Cell b
7.8426
Å
Cell c
7.8423
Å
α angle
73.42
°
β angle
73.42
°
γ angle
115.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMnCl4
Sr
2.00 · 16.7%
Mn
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-2.1632
eV/atom
Corrected total energy
-57.7071
eV
Raw total energy
-57.7071
eV

Electronic Structure

Indirect band gap
2.6122
eV
Direct band gap
2.6122
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC4_1184_spg141

Decomposition

MnCl2 SrCl2

Computed at

2023-08-05 00:13:29.289215

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: agm005755953).

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 agm005755953
data_agm005755953
_cell_length_a     7.84212
_cell_length_b     7.84261
_cell_length_c     7.84233
_cell_angle_alpha  73.41729
_cell_angle_beta   73.42114
_cell_angle_gamma  115.42100
_cell_volume       368.25988
_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
  Sr1 Sr 0.87500 0.62499 0.25004 1.00000
  Sr2 Sr 0.12497 0.37496 0.74996 1.00000
  Mn1 Mn 0.62499 0.87498 0.75002 1.00000
  Mn2 Mn 0.37501 0.12500 0.24998 1.00000
  Cl1 Cl 0.25048 0.68604 0.93553 1.00000
  Cl2 Cl 0.62150 0.68601 0.56448 1.00000
  Cl3 Cl 0.18601 0.12157 0.06447 1.00000
  Cl4 Cl 0.74953 0.31396 0.06448 1.00000
  Cl5 Cl 0.18597 0.75048 0.43552 1.00000
  Cl6 Cl 0.81400 0.87843 0.93553 1.00000
  Cl7 Cl 0.37851 0.31398 0.43552 1.00000
  Cl8 Cl 0.81404 0.24950 0.56449 1.00000
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