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Sr3MgNiO6

Alexandria ALEX

Alex-ID: agm022058366 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Sr3MgNiO6
Alex-ID
agm022058366
Elements
4
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
288.87
ų
Cell a
6.6209
Å
Cell b
6.6209
Å
Cell c
6.6209
Å
α angle
93.15
°
β angle
93.15
°
γ angle
93.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3MgNiO6
Sr
6.00 · 27.3%
Mg
2.00 · 9.1%
Ni
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4906
eV/atom
Corrected total energy
-139.1850
eV
Raw total energy
-126.4295
eV

Electronic Structure

Indirect band gap
1.7530
eV
Direct band gap
1.8195
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3D6_0_spg2

Decomposition

Sr3MgNiO6

Computed at

2024-12-09 07:01:35

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: agm022058366).

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 agm022058366
data_agm022058366
_cell_length_a     6.62085
_cell_length_b     6.62085
_cell_length_c     6.62085
_cell_angle_alpha  93.14831
_cell_angle_beta   93.14831
_cell_angle_gamma  93.14831
_cell_volume       288.86511
_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 0.11600 0.75000 0.38400 1.00000
  Sr2 Sr 0.61600 0.88400 0.25000 1.00000
  Sr3 Sr 0.25000 0.61600 0.88400 1.00000
  Sr4 Sr 0.88400 0.25000 0.61600 1.00000
  Sr5 Sr 0.38400 0.11600 0.75000 1.00000
  Sr6 Sr 0.75000 0.38400 0.11600 1.00000
  Mg1 Mg 0.25000 0.25000 0.25000 1.00000
  Mg2 Mg 0.75000 0.75000 0.75000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  O1 O 0.72306 0.03713 0.91112 1.00000
  O2 O 0.27694 0.96287 0.08888 1.00000
  O3 O 0.08888 0.27694 0.96287 1.00000
  O4 O 0.96287 0.08888 0.27694 1.00000
  O5 O 0.53713 0.22306 0.41112 1.00000
  O6 O 0.41112 0.53713 0.22306 1.00000
  O7 O 0.77694 0.58888 0.46287 1.00000
  O8 O 0.58888 0.46287 0.77694 1.00000
  O9 O 0.46287 0.77694 0.58888 1.00000
  O10 O 0.03713 0.91112 0.72306 1.00000
  O11 O 0.91112 0.72306 0.03713 1.00000
  O12 O 0.22306 0.41112 0.53713 1.00000
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