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Ca(MoN2)3

Alexandria ALEX

Alex-ID: agm017167055 · Space group: P-1 (#2)

Basic Information

Formula
Ca(MoN2)3
Alex-ID
agm017167055
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
228.96
ų
Cell a
3.0699
Å
Cell b
8.8350
Å
Cell c
8.8417
Å
α angle
107.26
°
β angle
89.59
°
γ angle
89.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(MoN2)3
Ca
2.00 · 10.0%
Mo
6.00 · 30.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1835
eV/atom
Formation energy
-0.5371
eV/atom
Corrected total energy
-175.1627
eV
Raw total energy
-175.1627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0614
eV
DOS at Fermi level
6.3184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_257_spg11

Decomposition

Ca3MoN4 MoN2 Mo15N16

Computed at

2024-10-22 15:04:42.146368

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: agm017167055).

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 agm017167055
data_agm017167055
_cell_length_a     3.06992
_cell_length_b     8.83500
_cell_length_c     8.84174
_cell_angle_alpha  107.26438
_cell_angle_beta   89.58969
_cell_angle_gamma  89.11712
_cell_volume       228.96303
_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 0.74638 0.95181 0.31120 1.00000
  Ca2 Ca 0.25362 0.04819 0.68880 1.00000
  Mo1 Mo 0.86602 0.56256 0.15651 1.00000
  Mo2 Mo 0.13398 0.43744 0.84349 1.00000
  Mo3 Mo 0.76804 0.32676 0.48282 1.00000
  Mo4 Mo 0.23196 0.67324 0.51718 1.00000
  Mo5 Mo 0.65240 0.83693 0.92292 1.00000
  Mo6 Mo 0.34760 0.16307 0.07708 1.00000
  N1 N 0.77624 0.51484 0.38247 1.00000
  N2 N 0.22376 0.48516 0.61753 1.00000
  N3 N 0.75882 0.07520 0.91154 1.00000
  N4 N 0.24118 0.92480 0.08846 1.00000
  N5 N 0.75264 0.62452 0.94951 1.00000
  N6 N 0.24736 0.37548 0.05049 1.00000
  N7 N 0.70940 0.29885 0.75006 1.00000
  N8 N 0.29060 0.70115 0.24994 1.00000
  N9 N 0.76954 0.83082 0.52973 1.00000
  N10 N 0.23046 0.16918 0.47027 1.00000
  N11 N 0.71750 0.21993 0.24422 1.00000
  N12 N 0.28250 0.78007 0.75578 1.00000
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