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CaMnN2

Alexandria ALEX

Alex-ID: agm005682114 · Space group: Pnma (#62)

Basic Information

Formula
CaMnN2
Alex-ID
agm005682114
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
200.99
ų
Cell a
3.1654
Å
Cell b
5.5898
Å
Cell c
11.3593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMnN2
Ca
4.00 · 25.0%
Mn
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.8731
eV/atom
Corrected total energy
-122.2761
eV
Raw total energy
-122.2761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
7.7360
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2_889_spg62

Decomposition

CaMnN2

Computed at

2023-07-13 02:13:11.894127

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: agm005682114).

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 agm005682114
data_agm005682114
_cell_length_a     3.16545
_cell_length_b     5.58976
_cell_length_c     11.35935
_cell_angle_alpha  90.00004
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.99333
_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
  Ca1 Ca 0.00001 0.80603 0.65378 1.00000
  Ca2 Ca 0.50001 0.69397 0.34622 1.00000
  Ca3 Ca 1.00000 0.30603 0.84622 1.00000
  Ca4 Ca 0.50000 0.19397 0.15378 1.00000
  Mn1 Mn 0.99999 0.64179 0.05793 1.00000
  Mn2 Mn 0.00001 0.14179 0.44207 1.00000
  Mn3 Mn 0.49999 0.85821 0.94207 1.00000
  Mn4 Mn 0.50001 0.35821 0.55793 1.00000
  N1 N 0.50000 0.46073 0.69552 1.00000
  N2 N 0.00000 0.03927 0.30448 1.00000
  N3 N 0.50000 0.96073 0.80448 1.00000
  N4 N 1.00000 0.53927 0.19552 1.00000
  N5 N 0.50001 0.02668 0.52184 1.00000
  N6 N 0.99999 0.97332 0.02184 1.00000
  N7 N 0.49999 0.52668 0.97816 1.00000
  N8 N 0.00001 0.47332 0.47816 1.00000
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