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Mn(IrCl)2

Alexandria ALEX

Alex-ID: agm005406913 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn(IrCl)2
Alex-ID
agm005406913
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
92.37
ų
Cell a
5.9994
Å
Cell b
5.9994
Å
Cell c
5.9994
Å
α angle
138.91
°
β angle
138.91
°
γ angle
59.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(IrCl)2
Mn
1.00 · 20.0%
Ir
2.00 · 40.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
1.9324
eV/atom
Formation energy
1.0451
eV/atom
Corrected total energy
-24.1737
eV
Raw total energy
-24.1737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
6.1415
Total magnetisation
2.7007
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Ir MnCl2

Computed at

2023-03-17 11:59:36.542157

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: agm005406913).

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 agm005406913
data_agm005406913
_cell_length_a     5.99936
_cell_length_b     5.99936
_cell_length_c     5.99936
_cell_angle_alpha  138.90528
_cell_angle_beta   138.90528
_cell_angle_gamma  59.51931
_cell_volume       92.36793
_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
  Ir1 Ir 0.25000 0.75000 0.50000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  Cl1 Cl 0.62651 0.62651 0.00000 1.00000
  Cl2 Cl 0.37349 0.37349 0.00000 1.00000
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