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MnCd

Alexandria ALEX

Alex-ID: agm004463733 · Space group: Fmmm (#69)

Basic Information

Formula
MnCd
Alex-ID
agm004463733
Elements
2
Sites
16
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
296.95
ų
Cell a
6.5320
Å
Cell b
10.5808
Å
Cell c
4.5891
Å
α angle
90.00
°
β angle
110.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCd
Mn
8.00 · 50.0%
Cd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3385
eV/atom
Formation energy
0.3385
eV/atom
Corrected total energy
-75.3287
eV
Raw total energy
-75.3287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.3292
Total magnetisation
1.5055
μB

Additional Information

Prototype ID

AB_2180_spg139

Decomposition

Cd Mn

Computed at

2022-05-30 09:37:45.953055

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: agm004463733).

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 agm004463733
data_agm004463733
_cell_length_a     6.53203
_cell_length_b     10.58083
_cell_length_c     4.58914
_cell_angle_alpha  90.00000
_cell_angle_beta   110.57249
_cell_angle_gamma  90.00000
_cell_volume       296.94805
_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 0.34414 0.00000 0.17274 1.00000
  Mn2 Mn 0.65586 0.00000 0.82726 1.00000
  Mn3 Mn 0.34414 0.50000 0.67274 1.00000
  Mn4 Mn 0.65586 0.50000 0.32726 1.00000
  Mn5 Mn 0.00000 0.86635 0.00000 1.00000
  Mn6 Mn 0.00000 0.13365 0.00000 1.00000
  Mn7 Mn 0.00000 0.36635 0.50000 1.00000
  Mn8 Mn 0.00000 0.63365 0.50000 1.00000
  Cd1 Cd 0.28014 0.65286 0.14067 1.00000
  Cd2 Cd 0.71986 0.65286 0.85933 1.00000
  Cd3 Cd 0.71986 0.34714 0.85933 1.00000
  Cd4 Cd 0.28014 0.34714 0.14067 1.00000
  Cd5 Cd 0.28014 0.15286 0.64067 1.00000
  Cd6 Cd 0.71986 0.15286 0.35933 1.00000
  Cd7 Cd 0.71986 0.84714 0.35933 1.00000
  Cd8 Cd 0.28014 0.84714 0.64067 1.00000
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