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Mn2Cd

Alexandria ALEX

Alex-ID: agm005471605 · Space group: Cmcm (#63)

Basic Information

Formula
Mn2Cd
Alex-ID
agm005471605
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
98.65
ų
Cell a
6.4748
Å
Cell b
6.4748
Å
Cell c
4.0166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cd
Mn
4.00 · 66.7%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4148
eV/atom
Formation energy
0.4148
eV/atom
Corrected total energy
-36.0368
eV
Raw total energy
-36.0368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
5.6212
Total magnetisation
13.9777
μB

Additional Information

Prototype ID

AB2_40_spg65

Decomposition

Cd Mn

Computed at

2023-03-21 13:05:36.300068

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: agm005471605).

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 agm005471605
data_agm005471605
_cell_length_a     6.47483
_cell_length_b     6.47483
_cell_length_c     4.01657
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.13715
_cell_volume       98.64975
_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 0.58858 0.41142 0.25000 1.00000
  Mn2 Mn 0.41142 0.58858 0.75000 1.00000
  Mn3 Mn 0.25201 0.74799 0.25000 1.00000
  Mn4 Mn 0.74799 0.25201 0.75000 1.00000
  Cd1 Cd 0.91139 0.08861 0.25000 1.00000
  Cd2 Cd 0.08861 0.91139 0.75000 1.00000
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