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MnIn(HCl4)2

Alexandria ALEX

Alex-ID: agm007546565 · Space group: P-1 (#2)

Basic Information

Formula
MnIn(HCl4)2
Alex-ID
agm007546565
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
326.53
ų
Cell a
6.5904
Å
Cell b
6.8166
Å
Cell c
7.2912
Å
α angle
85.72
°
β angle
91.06
°
γ angle
91.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIn(HCl4)2
Mn
1.00 · 8.3%
In
1.00 · 8.3%
H
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-1.2430
eV/atom
Corrected total energy
-43.3655
eV
Raw total energy
-43.3655
eV

Electronic Structure

Indirect band gap
0.7926
eV
Direct band gap
0.8160
eV
DOS at Fermi level
-0.1215
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D8_377_spg2

Decomposition

MnCl3 InCl3 HCl

Computed at

2024-04-22 00:32:13.966678

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: agm007546565).

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 agm007546565
data_agm007546565
_cell_length_a     6.59036
_cell_length_b     6.81662
_cell_length_c     7.29121
_cell_angle_alpha  85.71568
_cell_angle_beta   91.06357
_cell_angle_gamma  91.06840
_cell_volume       326.52986
_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 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  H1 H 0.74619 0.71339 0.28616 1.00000
  H2 H 0.25381 0.28661 0.71384 1.00000
  Cl1 Cl 0.18901 0.81448 0.74465 1.00000
  Cl2 Cl 0.22742 0.25459 0.96466 1.00000
  Cl3 Cl 0.79784 0.14188 0.75991 1.00000
  Cl4 Cl 0.81099 0.18552 0.25535 1.00000
  Cl5 Cl 0.77258 0.74541 0.03534 1.00000
  Cl6 Cl 0.20216 0.85812 0.24009 1.00000
  Cl7 Cl 0.26675 0.30091 0.52274 1.00000
  Cl8 Cl 0.73325 0.69909 0.47726 1.00000
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