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Mn4Cd

Alexandria ALEX

Alex-ID: agm005407703 · Space group: I4/m (#87)

Basic Information

Formula
Mn4Cd
Alex-ID
agm005407703
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
76.98
ų
Cell a
4.8617
Å
Cell b
4.8617
Å
Cell c
4.8617
Å
α angle
99.11
°
β angle
99.11
°
γ angle
133.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Cd
Mn
4.00 · 80.0%
Cd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4694
eV/atom
Formation energy
0.4694
eV/atom
Corrected total energy
-35.2549
eV
Raw total energy
-35.2549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
4.7205
Total magnetisation
13.5624
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

Cd Mn

Computed at

2023-03-19 11:04:09.009750

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: agm005407703).

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 agm005407703
data_agm005407703
_cell_length_a     4.86167
_cell_length_b     4.86167
_cell_length_c     4.86167
_cell_angle_alpha  99.11364
_cell_angle_beta   99.11364
_cell_angle_gamma  133.09528
_cell_volume       76.97729
_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 0.60135 0.18757 0.78892 1.00000
  Mn2 Mn 0.39865 0.81243 0.21108 1.00000
  Mn3 Mn 0.18757 0.39865 0.58622 1.00000
  Mn4 Mn 0.81243 0.60135 0.41378 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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