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Mn(Cr2Cd)2

Alexandria ALEX

Alex-ID: agm012158378 · Space group: C2/m (#12)

Basic Information

Formula
Mn(Cr2Cd)2
Alex-ID
agm012158378
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.81
ų
Cell a
5.6037
Å
Cell b
5.6037
Å
Cell c
6.7746
Å
α angle
79.24
°
β angle
79.24
°
γ angle
29.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Cr2Cd)2
Mn
1.00 · 14.3%
Cr
4.00 · 57.1%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.5058
eV/atom
Formation energy
0.4958
eV/atom
Corrected total energy
-46.0397
eV
Raw total energy
-46.0397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
4.9127
Total magnetisation
2.2837
μB

Additional Information

Prototype ID

AB2C4_438_spg2

Decomposition

Mn MnCr15 Cd

Computed at

2024-05-28 20:02:26.462843

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: agm012158378).

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 agm012158378
data_agm012158378
_cell_length_a     5.60370
_cell_length_b     5.60370
_cell_length_c     6.77456
_cell_angle_alpha  79.23615
_cell_angle_beta   79.23615
_cell_angle_gamma  29.50738
_cell_volume       102.80512
_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
  Cr1 Cr 0.92645 0.92645 0.65597 1.00000
  Cr2 Cr 0.07355 0.07355 0.34403 1.00000
  Cr3 Cr 0.67147 0.67147 0.11655 1.00000
  Cr4 Cr 0.32853 0.32853 0.88345 1.00000
  Cd1 Cd 0.65487 0.65487 0.67678 1.00000
  Cd2 Cd 0.34513 0.34513 0.32322 1.00000
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