Mo3PN3

Alexandria ALEX

Alex-ID: agm070925263 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Mo3PN3

Alex-ID

agm070925263

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

346.64

Å³

Cell a

2.9093

Cell b

10.8306

Cell c

11.1149

α angle

91.38

β angle

95.73

γ angle

95.54

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mo3PN3

12.00 · 42.9%

4.00 · 14.3%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.2765

eV/atom

Formation energy

-0.3059

eV/atom

Corrected total energy

-255.6089

Raw total energy

-255.6089

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0667

DOS at Fermi level

11.3185

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C3_2918_spg1

Decomposition

Mo15N16 MoP MoN2

Computed at

2024-10-22 14:58:25.787824

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: agm070925263).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm070925263
data_agm070925263
_cell_length_a     2.90931
_cell_length_b     10.83057
_cell_length_c     11.11494
_cell_angle_alpha  91.37676
_cell_angle_beta   95.73380
_cell_angle_gamma  95.54323
_cell_volume       346.64344
_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 0.75076 0.40863 0.86099 1.00000
  Mo2 Mo 0.71526 0.60318 0.61780 1.00000
  Mo3 Mo 0.09882 0.85671 0.10131 1.00000
  Mo4 Mo 0.43197 0.12543 0.41103 1.00000
  Mo5 Mo 0.17127 0.81581 0.35645 1.00000
  Mo6 Mo 0.88369 0.66567 0.87887 1.00000
  Mo7 Mo 0.74099 0.07528 0.14675 1.00000
  Mo8 Mo 0.13658 0.37129 0.63072 1.00000
  Mo9 Mo 0.02404 0.36184 0.37302 1.00000
  Mo10 Mo 0.26896 0.82795 0.60111 1.00000
  Mo11 Mo 0.21964 0.20541 0.98210 1.00000
  Mo12 Mo 0.52389 0.62262 0.11233 1.00000
  P1 P 0.67131 0.41166 0.16856 1.00000
  P2 P 0.08459 0.57734 0.28687 1.00000
  P3 P 0.76420 0.94961 0.75553 1.00000
  P4 P 0.67219 0.14792 0.80656 1.00000
  N1 N 0.33679 0.53710 0.93526 1.00000
  N2 N 0.61257 0.44144 0.50249 1.00000
  N3 N 0.16853 0.02421 0.02935 1.00000
  N4 N 0.28661 0.96313 0.47374 1.00000
  N5 N 0.61463 0.79336 0.21938 1.00000
  N6 N 0.28546 0.68676 0.73130 1.00000
  N7 N 0.91143 0.18448 0.29083 1.00000
  N8 N 0.64208 0.27327 0.72131 1.00000
  N9 N 0.00504 0.22149 0.50751 1.00000
  N10 N 0.68466 0.73954 0.48369 1.00000
  N11 N 0.78668 0.33753 0.03385 1.00000
  N12 N 0.50735 0.77132 0.98128 1.00000

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