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AcMg3N3

Alexandria ALEX

Alex-ID: agm005961702 · Space group: P2_1/m (#11)

Basic Information

Formula
AcMg3N3
Alex-ID
agm005961702
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
218.95
ų
Cell a
3.5103
Å
Cell b
8.6676
Å
Cell c
8.2139
Å
α angle
118.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMg3N3
Ac
2.00 · 14.3%
Mg
6.00 · 42.9%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.9446
eV/atom
Corrected total energy
-78.7244
eV
Raw total energy
-78.7244
eV

Electronic Structure

Indirect band gap
0.5936
eV
Direct band gap
0.6125
eV
DOS at Fermi level
-0.2660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_531_spg11

Decomposition

Mg3N2 AcN

Computed at

2023-08-06 11:05:35.700579

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: agm005961702).

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 agm005961702
data_agm005961702
_cell_length_a     3.51032
_cell_length_b     8.66757
_cell_length_c     8.21385
_cell_angle_alpha  118.82498
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.94893
_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
  Ac1 Ac 0.25000 0.63758 0.38254 1.00000
  Ac2 Ac 0.75000 0.36242 0.61746 1.00000
  Mg1 Mg 0.25000 0.63218 0.98786 1.00000
  Mg2 Mg 0.25000 0.06088 0.66461 1.00000
  Mg3 Mg 0.25000 0.20316 0.22699 1.00000
  Mg4 Mg 0.75000 0.36782 0.01214 1.00000
  Mg5 Mg 0.75000 0.93912 0.33539 1.00000
  Mg6 Mg 0.75000 0.79684 0.77301 1.00000
  N1 N 0.25000 0.09842 0.40525 1.00000
  N2 N 0.25000 0.64907 0.73702 1.00000
  N3 N 0.25000 0.33290 0.85062 1.00000
  N4 N 0.75000 0.90158 0.59475 1.00000
  N5 N 0.75000 0.35093 0.26298 1.00000
  N6 N 0.75000 0.66710 0.14938 1.00000
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