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BaAc2MoN4

Alexandria ALEX

Alex-ID: agm004783005 · Space group: Cmcm (#63)

Basic Information

Formula
BaAc2MoN4
Alex-ID
agm004783005
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
322.62
ų
Cell a
3.7306
Å
Cell b
6.8683
Å
Cell c
13.0829
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAc2MoN4
Ba
2.00 · 12.5%
Ac
4.00 · 25.0%
Mo
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1712
eV/atom
Formation energy
-0.9797
eV/atom
Corrected total energy
-121.2367
eV
Raw total energy
-121.2367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
8.7940
Total magnetisation
-0.0023
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

Ac3MoN5 Ba3MoN4 AcN Mo

Computed at

2022-07-18 08:42:21.757596

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: agm004783005).

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 agm004783005
data_agm004783005
_cell_length_a     3.73058
_cell_length_b     6.86826
_cell_length_c     13.08289
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.75838
_cell_volume       322.61809
_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
  Ba1 Ba 0.08218 0.16437 0.75000 1.00000
  Ba2 Ba 0.91782 0.83563 0.25000 1.00000
  Ac1 Ac 0.36961 0.73923 0.53953 1.00000
  Ac2 Ac 0.63039 0.26077 0.03953 1.00000
  Ac3 Ac 0.63039 0.26077 0.46047 1.00000
  Ac4 Ac 0.36961 0.73923 0.96047 1.00000
  Mo1 Mo 0.81741 0.63482 0.75000 1.00000
  Mo2 Mo 0.18259 0.36518 0.25000 1.00000
  N1 N 0.26109 0.52218 0.13035 1.00000
  N2 N 0.73891 0.47782 0.63035 1.00000
  N3 N 0.73891 0.47782 0.86965 1.00000
  N4 N 0.26109 0.52218 0.36965 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.38615 0.77230 0.75000 1.00000
  N8 N 0.61385 0.22770 0.25000 1.00000
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