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Pm2CoMoN5

Alexandria ALEX

Alex-ID: agm005163322 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm2CoMoN5
Alex-ID
agm005163322
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
228.87
ų
Cell a
3.2240
Å
Cell b
7.2920
Å
Cell c
9.9821
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2CoMoN5
Pm
4.00 · 22.2%
Co
2.00 · 11.1%
Mo
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1817
eV/atom
Formation energy
-0.8454
eV/atom
Corrected total energy
-149.6541
eV
Raw total energy
-149.6540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1317
eV
DOS at Fermi level
8.2308
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

CoN Pm2MoN4

Computed at

2023-01-16 16:50:07.206099

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: agm005163322).

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 agm005163322
data_agm005163322
_cell_length_a     3.22404
_cell_length_b     7.29202
_cell_length_c     9.98211
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.77165
_cell_volume       228.87047
_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 0.87782 0.75563 0.81755 1.00000
  Pm2 Pm 0.11802 0.23605 0.69958 1.00000
  Pm3 Pm 0.12218 0.24437 0.31755 1.00000
  Pm4 Pm 0.88198 0.76395 0.19958 1.00000
  Co1 Co 0.55283 0.10566 0.95048 1.00000
  Co2 Co 0.44717 0.89434 0.45048 1.00000
  Mo1 Mo 0.79137 0.58274 0.52157 1.00000
  Mo2 Mo 0.20863 0.41726 0.02157 1.00000
  N1 N 0.33576 0.67152 0.00684 1.00000
  N2 N 0.67857 0.35714 0.87945 1.00000
  N3 N 0.50185 0.00369 0.77858 1.00000
  N4 N 0.30273 0.60545 0.65842 1.00000
  N5 N 0.97440 0.94880 0.51151 1.00000
  N6 N 0.66424 0.32848 0.50684 1.00000
  N7 N 0.32143 0.64286 0.37945 1.00000
  N8 N 0.49815 0.99631 0.27858 1.00000
  N9 N 0.69727 0.39455 0.15842 1.00000
  N10 N 0.02560 0.05120 0.01151 1.00000
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