Mn(C2N3)2

Alexandria ALEX

Alex-ID: agm005261604 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula

Mn(C2N3)2

Alex-ID

agm005261604

Elements

Sites

Space group

Pnnm (#58)

Crystal system

orthorhombic

Volume

370.62

Å³

Cell a

6.7032

Cell b

7.3176

Cell c

7.5558

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn(C2N3)2

2.00 · 9.1%

8.00 · 36.4%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.1405

eV/atom

Formation energy

0.0554

eV/atom

Corrected total energy

-186.3401

Raw total energy

-186.3401

Electronic Structure

Indirect band gap

1.5329

Direct band gap

1.5329

DOS at Fermi level

-0.0002

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

AB4C6_99_spg58

Decomposition

N2 C MnN

Computed at

2023-05-08 22:01:37.595803

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: agm005261604).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005261604
data_agm005261604
_cell_length_a     6.70321
_cell_length_b     7.31758
_cell_length_c     7.55578
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.62060
_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
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  C1 C 0.77921 0.17559 0.34925 1.00000
  C2 C 0.77921 0.17559 0.65075 1.00000
  C3 C 0.27921 0.32441 0.84925 1.00000
  C4 C 0.22079 0.82441 0.34925 1.00000
  C5 C 0.72079 0.67559 0.15075 1.00000
  C6 C 0.22079 0.82441 0.65075 1.00000
  C7 C 0.27921 0.32441 0.15075 1.00000
  C8 C 0.72079 0.67559 0.84925 1.00000
  N1 N 0.17373 0.87423 0.20728 1.00000
  N2 N 0.67373 0.62577 0.70728 1.00000
  N3 N 0.21660 0.25856 0.00000 1.00000
  N4 N 0.17373 0.87423 0.79272 1.00000
  N5 N 0.32627 0.37423 0.29272 1.00000
  N6 N 0.28340 0.75856 0.50000 1.00000
  N7 N 0.32627 0.37423 0.70728 1.00000
  N8 N 0.82627 0.12577 0.79272 1.00000
  N9 N 0.78340 0.74144 0.00000 1.00000
  N10 N 0.82627 0.12577 0.20728 1.00000
  N11 N 0.71660 0.24144 0.50000 1.00000
  N12 N 0.67373 0.62577 0.29272 1.00000

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