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PmY(MoN3)2

Alexandria ALEX

Alex-ID: agm017719941 · Space group: C2/c (#15)

Basic Information

Formula
PmY(MoN3)2
Alex-ID
agm017719941
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
324.27
ų
Cell a
7.4517
Å
Cell b
7.4517
Å
Cell c
6.4094
Å
α angle
72.87
°
β angle
107.13
°
γ angle
98.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY(MoN3)2
Pm
2.00 · 10.0%
Y
2.00 · 10.0%
Mo
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-1.0853
eV/atom
Corrected total energy
-182.8866
eV
Raw total energy
-182.8866
eV

Electronic Structure

Indirect band gap
1.8392
eV
Direct band gap
2.0333
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

PmY(MoN3)2

Computed at

2025-03-05 07:59:59

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: agm017719941).

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 agm017719941
data_agm017719941
_cell_length_a     7.45168
_cell_length_b     7.45168
_cell_length_c     6.40936
_cell_angle_alpha  72.86944
_cell_angle_beta   107.13056
_cell_angle_gamma  98.54300
_cell_volume       324.27396
_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
  Pm1 Pm 0.09185 0.09185 0.75000 1.00000
  Pm2 Pm 0.90815 0.90815 0.25000 1.00000
  Y1 Y 0.70652 0.70652 0.75000 1.00000
  Y2 Y 0.29348 0.29348 0.25000 1.00000
  Mo1 Mo 0.20222 0.62173 0.78338 1.00000
  Mo2 Mo 0.62173 0.20222 0.71662 1.00000
  Mo3 Mo 0.79778 0.37827 0.21662 1.00000
  Mo4 Mo 0.37827 0.79778 0.28338 1.00000
  N1 N 0.99981 0.77484 0.66119 1.00000
  N2 N 0.77484 0.99981 0.83881 1.00000
  N3 N 0.00019 0.22516 0.33881 1.00000
  N4 N 0.22516 0.00019 0.16119 1.00000
  N5 N 0.12103 0.37951 0.84826 1.00000
  N6 N 0.37951 0.12103 0.65174 1.00000
  N7 N 0.87897 0.62049 0.15174 1.00000
  N8 N 0.62049 0.87897 0.34826 1.00000
  N9 N 0.36414 0.66087 0.57860 1.00000
  N10 N 0.66087 0.36414 0.92140 1.00000
  N11 N 0.63586 0.33913 0.42140 1.00000
  N12 N 0.33913 0.63586 0.07860 1.00000
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