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Ca3Pa(MoN3)2

Alexandria ALEX

Alex-ID: agm044189257 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Pa(MoN3)2
Alex-ID
agm044189257
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.44
ų
Cell a
5.7833
Å
Cell b
5.7833
Å
Cell c
5.9144
Å
α angle
81.27
°
β angle
81.27
°
γ angle
123.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Pa(MoN3)2
Ca
3.00 · 25.0%
Pa
1.00 · 8.3%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-1.1691
eV/atom
Corrected total energy
-98.9106
eV
Raw total energy
-98.9106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Pa7N12 Ca3MoN4 Mo2N Mo

Computed at

2024-10-15 00:07:18.503645

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: agm044189257).

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 agm044189257
data_agm044189257
_cell_length_a     5.78327
_cell_length_b     5.78327
_cell_length_c     5.91441
_cell_angle_alpha  81.27259
_cell_angle_beta   81.27259
_cell_angle_gamma  123.41092
_cell_volume       156.43569
_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 0.83223 0.16777 0.00000 1.00000
  Ca2 Ca 0.16777 0.83223 0.00000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.68529 0.31471 0.50000 1.00000
  Mo2 Mo 0.31471 0.68529 0.50000 1.00000
  N1 N 0.58726 0.93276 0.71920 1.00000
  N2 N 0.73564 0.73564 0.28701 1.00000
  N3 N 0.41274 0.06724 0.28080 1.00000
  N4 N 0.93276 0.58726 0.71920 1.00000
  N5 N 0.26436 0.26436 0.71299 1.00000
  N6 N 0.06724 0.41274 0.28080 1.00000
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