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Mo7PtN12

Alexandria ALEX

Alex-ID: agm013209362 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Mo7PtN12
Alex-ID
agm013209362
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
222.75
ų
Cell a
6.0626
Å
Cell b
6.0626
Å
Cell c
6.0626
Å
α angle
89.14
°
β angle
89.14
°
γ angle
89.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo7PtN12
Mo
7.00 · 35.0%
Pt
1.00 · 5.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3385
eV/atom
Formation energy
-0.1895
eV/atom
Corrected total energy
-181.1260
eV
Raw total energy
-181.1260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.3742
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB7C12_57_spg148

Decomposition

Mo15N16 MoPt2 MoN2

Computed at

2024-08-14 11:27:08.596030

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: agm013209362).

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 agm013209362
data_agm013209362
_cell_length_a     6.06256
_cell_length_b     6.06256
_cell_length_c     6.06256
_cell_angle_alpha  89.14062
_cell_angle_beta   89.14062
_cell_angle_gamma  89.14062
_cell_volume       222.75293
_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
  Mo1 Mo 0.05533 0.56856 0.72945 1.00000
  Mo2 Mo 0.43144 0.27055 0.94467 1.00000
  Mo3 Mo 0.27055 0.94467 0.43144 1.00000
  Mo4 Mo 0.50000 0.50000 0.50000 1.00000
  Mo5 Mo 0.72945 0.05533 0.56856 1.00000
  Mo6 Mo 0.56856 0.72945 0.05533 1.00000
  Mo7 Mo 0.94467 0.43144 0.27055 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  N1 N 0.09590 0.32034 0.97835 1.00000
  N2 N 0.67966 0.02165 0.90410 1.00000
  N3 N 0.40366 0.17308 0.62539 1.00000
  N4 N 0.82692 0.37461 0.59634 1.00000
  N5 N 0.02165 0.90410 0.67966 1.00000
  N6 N 0.37461 0.59634 0.82692 1.00000
  N7 N 0.62539 0.40366 0.17308 1.00000
  N8 N 0.97835 0.09590 0.32034 1.00000
  N9 N 0.17308 0.62539 0.40366 1.00000
  N10 N 0.59634 0.82692 0.37461 1.00000
  N11 N 0.32034 0.97835 0.09590 1.00000
  N12 N 0.90410 0.67966 0.02165 1.00000
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