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Ca3Ac(MoN3)2

Alexandria ALEX

Alex-ID: agm040832876 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Ac(MoN3)2
Alex-ID
agm040832876
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.61
ų
Cell a
5.9102
Å
Cell b
5.9102
Å
Cell c
5.8815
Å
α angle
80.29
°
β angle
80.29
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ac(MoN3)2
Ca
3.00 · 25.0%
Ac
1.00 · 8.3%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3146
eV/atom
Formation energy
-0.8525
eV/atom
Corrected total energy
-89.7215
eV
Raw total energy
-89.7215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
4.3873
Total magnetisation
2.6746
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ac2Mo2N5 Ac3MoN5 Ca3MoN4 Mo

Computed at

2024-10-14 23:54:35.038413

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: agm040832876).

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 agm040832876
data_agm040832876
_cell_length_a     5.91019
_cell_length_b     5.91019
_cell_length_c     5.88150
_cell_angle_alpha  80.28697
_cell_angle_beta   80.28697
_cell_angle_gamma  119.93895
_cell_volume       167.60675
_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 0.83059 0.16941 0.50000 1.00000
  Ca2 Ca 0.16941 0.83059 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.66663 0.33337 0.00000 1.00000
  Mo2 Mo 0.33337 0.66663 0.00000 1.00000
  N1 N 0.55211 0.92977 0.20878 1.00000
  N2 N 0.69310 0.69310 0.78763 1.00000
  N3 N 0.44789 0.07023 0.79122 1.00000
  N4 N 0.92977 0.55211 0.20878 1.00000
  N5 N 0.30690 0.30690 0.21237 1.00000
  N6 N 0.07023 0.44789 0.79122 1.00000
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