Mn(CdI3)3

Alexandria ALEX

Alex-ID: agm006005488 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Mn(CdI3)3

Alex-ID

agm006005488

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

1,138.51

Å³

Cell a

10.6356

Cell b

11.1892

Cell c

12.3653

α angle

67.40

β angle

64.53

γ angle

61.62

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn(CdI3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0765

eV/atom

Formation energy

-0.4339

eV/atom

Corrected total energy

-63.0644

Raw total energy

-63.0644

Electronic Structure

Indirect band gap

0.2102

Direct band gap

0.2323

DOS at Fermi level

5.7414

Total magnetisation

7.7661

μB

Additional Information

Prototype ID

AB3C9_364_spg9

Decomposition

CdI2 I MnI2

Computed at

2023-08-11 13:23:01.660687

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: agm006005488).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006005488
data_agm006005488
_cell_length_a     10.63556
_cell_length_b     11.18921
_cell_length_c     12.36534
_cell_angle_alpha  67.40259
_cell_angle_beta   64.52896
_cell_angle_gamma  61.62373
_cell_volume       1138.50623
_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 0.94125 0.55399 0.04102 1.00000
  Mn2 Mn 0.46375 0.05399 0.54102 1.00000
  Cd1 Cd 0.82010 0.59127 0.66928 1.00000
  Cd2 Cd 0.91934 0.09127 0.16928 1.00000
  Cd3 Cd 0.03624 0.93441 0.82077 1.00000
  Cd4 Cd 0.20857 0.43441 0.32077 1.00000
  Cd5 Cd 0.62964 0.20896 0.72391 1.00000
  Cd6 Cd 0.43749 0.70896 0.22391 1.00000
  I1 I 0.30549 0.13936 0.37846 1.00000
  I2 I 0.17669 0.63936 0.87846 1.00000
  I3 I 0.41162 0.20798 0.94269 1.00000
  I4 I 0.43770 0.70798 0.44269 1.00000
  I5 I 0.20366 0.11827 0.72260 1.00000
  I6 I 0.95547 0.61827 0.22260 1.00000
  I7 I 0.68942 0.77792 0.02614 1.00000
  I8 I 0.50652 0.27792 0.52614 1.00000
  I9 I 0.73163 0.94753 0.38315 1.00000
  I10 I 0.93769 0.44753 0.88315 1.00000
  I11 I 0.54337 0.81302 0.72198 1.00000
  I12 I 0.92163 0.31302 0.22198 1.00000
  I13 I 0.47904 0.47094 0.15495 1.00000
  I14 I 0.89506 0.97094 0.65495 1.00000
  I15 I 0.79903 0.38949 0.60148 1.00000
  I16 I 0.21000 0.88949 0.10148 1.00000
  I17 I 0.80891 0.10435 0.99140 1.00000
  I18 I 0.09534 0.60435 0.49140 1.00000

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