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CaMn3(CrN3)2

Alexandria ALEX

Alex-ID: agm040773585 · Space group: C2/m (#12)

Basic Information

Formula
CaMn3(CrN3)2
Alex-ID
agm040773585
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.30
ų
Cell a
6.6829
Å
Cell b
6.6829
Å
Cell c
6.0863
Å
α angle
76.59
°
β angle
76.59
°
γ angle
25.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn3(CrN3)2
Ca
1.00 · 8.3%
Mn
3.00 · 25.0%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
-0.5243
eV/atom
Corrected total energy
-102.7642
eV
Raw total energy
-102.7642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
7.2854
Total magnetisation
14.2387
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ca2CrN3 MnN CrN

Computed at

2024-08-08 01:55:39.569407

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: agm040773585).

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 agm040773585
data_agm040773585
_cell_length_a     6.68293
_cell_length_b     6.68293
_cell_length_c     6.08627
_cell_angle_alpha  76.59404
_cell_angle_beta   76.59404
_cell_angle_gamma  25.89485
_cell_volume       115.30218
_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 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.16674 0.16674 0.17011 1.00000
  Mn3 Mn 0.83326 0.83326 0.82989 1.00000
  Cr1 Cr 0.16879 0.16879 0.66185 1.00000
  Cr2 Cr 0.83121 0.83121 0.33815 1.00000
  N1 N 0.68053 0.68053 0.90533 1.00000
  N2 N 0.33536 0.33536 0.58328 1.00000
  N3 N 0.31947 0.31947 0.09467 1.00000
  N4 N 0.99830 0.99830 0.28600 1.00000
  N5 N 0.00170 0.00170 0.71400 1.00000
  N6 N 0.66464 0.66464 0.41672 1.00000
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