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Mn2CdN2

Alexandria ALEX

Alex-ID: agm005506538 · Space group: Pmmn (#59)

Basic Information

Formula
Mn2CdN2
Alex-ID
agm005506538
Elements
3
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
122.37
ų
Cell a
2.7801
Å
Cell b
2.8190
Å
Cell c
15.6141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CdN2
Mn
4.00 · 40.0%
Cd
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2365
eV/atom
Formation energy
-0.1375
eV/atom
Corrected total energy
-71.7107
eV
Raw total energy
-71.7107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
6.0234
Total magnetisation
7.7121
μB

Additional Information

Prototype ID

AB2C2_1092_spg59

Decomposition

Cd MnN

Computed at

2023-03-20 11:36:59.460791

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: agm005506538).

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 agm005506538
data_agm005506538
_cell_length_a     2.78010
_cell_length_b     2.81901
_cell_length_c     15.61410
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       122.37001
_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 0.50000 0.25036 0.80476 1.00000
  Mn2 Mn 0.50000 0.25036 0.19524 1.00000
  Mn3 Mn 0.00000 0.74964 0.69524 1.00000
  Mn4 Mn 0.00000 0.74964 0.30476 1.00000
  Cd1 Cd 0.50000 0.73723 0.50000 1.00000
  Cd2 Cd 0.00000 0.26277 0.00000 1.00000
  N1 N 0.50000 0.24977 0.32279 1.00000
  N2 N 0.50000 0.24977 0.67721 1.00000
  N3 N 0.00000 0.75023 0.17721 1.00000
  N4 N 0.00000 0.75023 0.82279 1.00000
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