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Sr2MgTaN4

Alexandria ALEX

Alex-ID: agm004853124 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Sr2MgTaN4
Alex-ID
agm004853124
Elements
4
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
273.86
ų
Cell a
6.0442
Å
Cell b
6.1199
Å
Cell c
7.4035
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2MgTaN4
Sr
4.00 · 25.0%
Mg
2.00 · 12.5%
Ta
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
-1.0361
eV/atom
Corrected total energy
-113.8506
eV
Raw total energy
-113.8506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.1660
Total magnetisation
1.9463
μB

Additional Information

Prototype ID

ABC2D4_361_spg59

Decomposition

SrN2 Mg2TaN3 Mg3N2 Sr2TaN3

Computed at

2022-07-18 07:51:25.369775

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: agm004853124).

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 agm004853124
data_agm004853124
_cell_length_a     6.04419
_cell_length_b     6.11993
_cell_length_c     7.40353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99993
_cell_volume       273.85645
_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
  Sr1 Sr 0.50025 0.22815 0.24735 1.00000
  Sr2 Sr 0.50025 0.22815 0.75265 1.00000
  Sr3 Sr 0.00025 0.77185 0.74735 1.00000
  Sr4 Sr 0.00025 0.77185 0.25265 1.00000
  Mg1 Mg 0.00000 0.22074 0.50000 1.00000
  Mg2 Mg 0.50000 0.77925 0.00000 1.00000
  Ta1 Ta 0.49998 0.78878 0.50000 1.00000
  Ta2 Ta 0.99998 0.21122 0.00000 1.00000
  N1 N 0.24797 0.01257 0.00000 1.00000
  N2 N 0.74797 0.98743 0.50000 1.00000
  N3 N 0.25248 0.98803 0.50000 1.00000
  N4 N 0.75249 0.01197 0.00000 1.00000
  N5 N 0.49950 0.63825 0.73718 1.00000
  N6 N 0.99950 0.36175 0.23718 1.00000
  N7 N 0.99950 0.36175 0.76282 1.00000
  N8 N 0.49950 0.63825 0.26282 1.00000
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