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KCa2(MoN2)3

Alexandria ALEX

Alex-ID: agm044147741 · Space group: C2/m (#12)

Basic Information

Formula
KCa2(MoN2)3
Alex-ID
agm044147741
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.49
ų
Cell a
7.4920
Å
Cell b
7.4920
Å
Cell c
6.7705
Å
α angle
69.69
°
β angle
69.69
°
γ angle
23.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCa2(MoN2)3
K
1.00 · 8.3%
Ca
2.00 · 16.7%
Mo
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1742
eV/atom
Formation energy
-0.6848
eV/atom
Corrected total energy
-93.5316
eV
Raw total energy
-93.5316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Mo15N16 K19(Mo2N5)6 Ca3MoN4 MoN

Computed at

2024-08-08 02:17:11.693624

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: agm044147741).

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 agm044147741
data_agm044147741
_cell_length_a     7.49201
_cell_length_b     7.49201
_cell_length_c     6.77046
_cell_angle_alpha  69.69249
_cell_angle_beta   69.69249
_cell_angle_gamma  23.99492
_cell_volume       144.48554
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  Ca1 Ca 0.16394 0.16394 0.18502 1.00000
  Ca2 Ca 0.83606 0.83606 0.81498 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.16025 0.16025 0.69212 1.00000
  Mo3 Mo 0.83975 0.83975 0.30788 1.00000
  N1 N 0.68215 0.68215 0.45434 1.00000
  N2 N 0.33748 0.33748 0.09130 1.00000
  N3 N 0.31785 0.31785 0.54566 1.00000
  N4 N 0.01074 0.01074 0.78045 1.00000
  N5 N 0.98926 0.98926 0.21955 1.00000
  N6 N 0.66253 0.66253 0.90870 1.00000
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