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Ca8Mn(FeN4)2

Alexandria ALEX

Alex-ID: agm020478696 · Space group: C2/m (#12)

Basic Information

Formula
Ca8Mn(FeN4)2
Alex-ID
agm020478696
Elements
4
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.99
ų
Cell a
9.3291
Å
Cell b
9.3291
Å
Cell c
7.1674
Å
α angle
73.81
°
β angle
73.81
°
γ angle
31.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Mn(FeN4)2
Ca
8.00 · 42.1%
Mn
1.00 · 5.3%
Fe
2.00 · 10.5%
N
8.00 · 42.1%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-0.9071
eV/atom
Corrected total energy
-122.9655
eV
Raw total energy
-122.9655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
6.3629
Total magnetisation
8.4155
μB

Additional Information

Prototype ID

AB2C8D8_6_spg12

Decomposition

Ca3FeN3 Ca3MnN3 Fe

Computed at

2024-11-08 02:45:38.254739

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: agm020478696).

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 agm020478696
data_agm020478696
_cell_length_a     9.32910
_cell_length_b     9.32910
_cell_length_c     7.16739
_cell_angle_alpha  73.80618
_cell_angle_beta   73.80618
_cell_angle_gamma  31.05193
_cell_volume       307.98799
_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 0.40862 0.40862 0.46993 1.00000
  Ca2 Ca 0.33154 0.33154 0.96610 1.00000
  Ca3 Ca 0.96808 0.96808 0.75525 1.00000
  Ca4 Ca 0.19723 0.19723 0.69301 1.00000
  Ca5 Ca 0.80277 0.80277 0.30699 1.00000
  Ca6 Ca 0.03192 0.03192 0.24475 1.00000
  Ca7 Ca 0.66846 0.66846 0.03390 1.00000
  Ca8 Ca 0.59138 0.59138 0.53007 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.81133 0.81133 0.70628 1.00000
  Fe2 Fe 0.18867 0.18867 0.29372 1.00000
  N1 N 0.28059 0.28059 0.32891 1.00000
  N2 N 0.82115 0.82115 0.94006 1.00000
  N3 N 0.10486 0.10486 0.49487 1.00000
  N4 N 0.89514 0.89514 0.50513 1.00000
  N5 N 0.17885 0.17885 0.05994 1.00000
  N6 N 0.46864 0.46864 0.76911 1.00000
  N7 N 0.71941 0.71941 0.67109 1.00000
  N8 N 0.53136 0.53136 0.23089 1.00000
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