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MgAs2N

Alexandria ALEX

Alex-ID: agm002859627 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
MgAs2N
Alex-ID
agm002859627
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
143.95
ų
Cell a
6.0776
Å
Cell b
6.0776
Å
Cell c
5.8013
Å
α angle
58.41
°
β angle
58.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAs2N
As
4.00 · 50.0%
Mg
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7774
eV/atom
Formation energy
0.3410
eV/atom
Corrected total energy
-34.9645
eV
Raw total energy
-34.9645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Mg3AsN Mg2AsN3 As

Computed at

2016-03-14 19:34:57

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: agm002859627).

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 agm002859627
data_agm002859627
_cell_length_a     6.07763
_cell_length_b     6.07763
_cell_length_c     5.80132
_cell_angle_alpha  58.41155
_cell_angle_beta   58.41155
_cell_angle_gamma  90.00000
_cell_volume       143.94535
_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
  As1 As 0.53729 0.12500 0.25000 1.00000
  As2 As 0.21271 0.62500 0.25000 1.00000
  As3 As 0.37500 0.46271 0.75000 1.00000
  As4 As 0.87500 0.78729 0.75000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
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