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Mg4IrCl12

Alexandria ALEX

Alex-ID: agm099679656 · Space group: Cm (#8)

Basic Information

Formula
Mg4IrCl12
Alex-ID
agm099679656
Elements
3
Sites
17
Space group
Cm (#8)
Crystal system
monoclinic
Volume
512.70
ų
Cell a
4.4268
Å
Cell b
10.7630
Å
Cell c
11.0975
Å
α angle
98.04
°
β angle
101.55
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4IrCl12
Mg
4.00 · 23.5%
Ir
1.00 · 5.9%
Cl
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
-1.6953
eV/atom
Corrected total energy
-59.1051
eV
Raw total energy
-59.1051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
7.8940
Total magnetisation
0.4221
μB

Additional Information

Prototype ID

AB4C12_971_spg8

Decomposition

MgIrCl6 MgCl2

Computed at

2025-04-16 11:00:45

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: agm099679656).

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 agm099679656
data_agm099679656
_cell_length_a     4.42677
_cell_length_b     10.76296
_cell_length_c     11.09751
_cell_angle_alpha  98.04389
_cell_angle_beta   101.55183
_cell_angle_gamma  90.08381
_cell_volume       512.69827
_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
  Mg1 Mg 0.48164 0.93170 0.98214 1.00000
  Mg2 Mg 0.83908 0.97521 0.69670 1.00000
  Mg3 Mg 0.50084 0.52162 0.01156 1.00000
  Mg4 Mg 0.81604 0.39204 0.64847 1.00000
  Ir1 Ir 0.60379 0.27872 0.22160 1.00000
  Cl1 Cl 0.59131 0.05984 0.19890 1.00000
  Cl2 Cl 0.36419 0.87920 0.74741 1.00000
  Cl3 Cl 0.61216 0.50487 0.23633 1.00000
  Cl4 Cl 0.31509 0.48477 0.64506 1.00000
  Cl5 Cl 0.49762 0.28143 0.00844 1.00000
  Cl6 Cl 0.71390 0.25830 0.44145 1.00000
  Cl7 Cl 0.53053 0.74597 0.07023 1.00000
  Cl8 Cl 0.73439 0.89890 0.48763 1.00000
  Cl9 Cl 0.12799 0.31700 0.26953 1.00000
  Cl10 Cl 0.85998 0.20048 0.73255 1.00000
  Cl11 Cl 0.96514 0.01014 0.94806 1.00000
  Cl12 Cl 0.94634 0.50981 0.90392 1.00000
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