Cr5(MoN4)3

Alexandria ALEX

Alex-ID: agm008525985 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula

Cr5(MoN4)3

Alex-ID

agm008525985

Elements

Sites

Space group

Ia-3d (#230)

Crystal system

cubic

Volume

803.85

Å³

Cell a

10.1453

Cell b

10.1453

Cell c

10.1453

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cr5(MoN4)3

20.00 · 25.0%

12.00 · 15.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.3258

eV/atom

Formation energy

-0.2914

eV/atom

Corrected total energy

-727.4702

Raw total energy

-727.4702

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

48.5948

Total magnetisation

40.7732

μB

Additional Information

Prototype ID

A3B5C12_1_spg230

Decomposition

CrN2 MoN2 CrN

Computed at

2024-10-14 19:48:34.035022

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: agm008525985).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008525985
data_agm008525985
_cell_length_a     10.14531
_cell_length_b     10.14531
_cell_length_c     10.14531
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       803.84777
_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
  Cr1 Cr 0.25000 0.62500 0.37500 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.12500 0.87500 0.25000 1.00000
  Cr5 Cr 0.50000 0.00000 0.00000 1.00000
  Cr6 Cr 0.00000 0.00000 0.50000 1.00000
  Cr7 Cr 0.37500 0.62500 0.75000 1.00000
  Cr8 Cr 0.87500 0.25000 0.12500 1.00000
  Cr9 Cr 0.37500 0.25000 0.62500 1.00000
  Cr10 Cr 0.75000 0.87500 0.12500 1.00000
  Cr11 Cr 0.25000 0.12500 0.87500 1.00000
  Cr12 Cr 0.50000 0.00000 0.50000 1.00000
  Cr13 Cr 0.00000 0.00000 0.00000 1.00000
  Cr14 Cr 0.50000 0.50000 0.00000 1.00000
  Cr15 Cr 0.62500 0.75000 0.37500 1.00000
  Cr16 Cr 0.12500 0.75000 0.87500 1.00000
  Cr17 Cr 0.50000 0.50000 0.50000 1.00000
  Cr18 Cr 0.62500 0.37500 0.25000 1.00000
  Cr19 Cr 0.87500 0.12500 0.75000 1.00000
  Cr20 Cr 0.75000 0.37500 0.62500 1.00000
  Mo1 Mo 0.12500 0.25000 0.37500 1.00000
  Mo2 Mo 0.12500 0.37500 0.75000 1.00000
  Mo3 Mo 0.62500 0.87500 0.75000 1.00000
  Mo4 Mo 0.37500 0.75000 0.12500 1.00000
  Mo5 Mo 0.25000 0.37500 0.12500 1.00000
  Mo6 Mo 0.25000 0.87500 0.62500 1.00000
  Mo7 Mo 0.75000 0.12500 0.37500 1.00000
  Mo8 Mo 0.75000 0.62500 0.87500 1.00000
  Mo9 Mo 0.62500 0.25000 0.87500 1.00000
  Mo10 Mo 0.37500 0.12500 0.25000 1.00000
  Mo11 Mo 0.87500 0.62500 0.25000 1.00000
  Mo12 Mo 0.87500 0.75000 0.62500 1.00000
  N1 N 0.03811 0.22126 0.12554 1.00000
  N2 N 0.41257 0.81686 0.53811 1.00000
  N3 N 0.27874 0.46189 0.37446 1.00000
  N4 N 0.12554 0.03811 0.22126 1.00000
  N5 N 0.68314 0.09571 0.72126 1.00000
  N6 N 0.18314 0.46189 0.58743 1.00000
  N7 N 0.40429 0.81686 0.77874 1.00000
  N8 N 0.12554 0.58743 0.90429 1.00000
  N9 N 0.68314 0.08743 0.96189 1.00000
  N10 N 0.18314 0.22126 0.59571 1.00000
  N11 N 0.37446 0.27874 0.46189 1.00000
  N12 N 0.03811 0.31686 0.91257 1.00000
  N13 N 0.53811 0.62554 0.72126 1.00000
  N14 N 0.09571 0.87446 0.41257 1.00000
  N15 N 0.37446 0.59571 0.91257 1.00000
  N16 N 0.58743 0.90429 0.12554 1.00000
  N17 N 0.22126 0.59571 0.18314 1.00000
  N18 N 0.08743 0.96189 0.68314 1.00000
  N19 N 0.27874 0.31686 0.90429 1.00000
  N20 N 0.08743 0.62554 0.40429 1.00000
  N21 N 0.77874 0.87446 0.96189 1.00000
  N22 N 0.40429 0.08743 0.62554 1.00000
  N23 N 0.53811 0.41257 0.81686 1.00000
  N24 N 0.90429 0.27874 0.31686 1.00000
  N25 N 0.59571 0.91257 0.37446 1.00000
  N26 N 0.46189 0.58743 0.18314 1.00000
  N27 N 0.09571 0.72126 0.68314 1.00000
  N28 N 0.72126 0.68314 0.09571 1.00000
  N29 N 0.22126 0.12554 0.03811 1.00000
  N30 N 0.91257 0.37446 0.59571 1.00000
  N31 N 0.91257 0.03811 0.31686 1.00000
  N32 N 0.41257 0.09571 0.87446 1.00000
  N33 N 0.77874 0.40429 0.81686 1.00000
  N34 N 0.62554 0.40429 0.08743 1.00000
  N35 N 0.46189 0.37446 0.27874 1.00000
  N36 N 0.96189 0.68314 0.08743 1.00000
  N37 N 0.90429 0.12554 0.58743 1.00000
  N38 N 0.31686 0.91257 0.03811 1.00000
  N39 N 0.81686 0.77874 0.40429 1.00000
  N40 N 0.62554 0.72126 0.53811 1.00000
  N41 N 0.87446 0.41257 0.09571 1.00000
  N42 N 0.59571 0.18314 0.22126 1.00000
  N43 N 0.87446 0.96189 0.77874 1.00000
  N44 N 0.81686 0.53811 0.41257 1.00000
  N45 N 0.31686 0.90429 0.27874 1.00000
  N46 N 0.72126 0.53811 0.62554 1.00000
  N47 N 0.58743 0.18314 0.46189 1.00000
  N48 N 0.96189 0.77874 0.87446 1.00000

Get direct link