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Sr3La3Mn(NiO6)2

Alexandria ALEX

Alex-ID: agm010817015 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Sr3La3Mn(NiO6)2
Alex-ID
agm010817015
Elements
5
Sites
21
Space group
Cm (#8)
Crystal system
monoclinic
Volume
283.03
ų
Cell a
6.8875
Å
Cell b
6.8875
Å
Cell c
10.3236
Å
α angle
56.07
°
β angle
123.93
°
γ angle
133.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3La3Mn(NiO6)2
Sr
3.00 · 14.3%
La
3.00 · 14.3%
Mn
1.00 · 4.8%
Ni
2.00 · 9.5%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7828
eV/atom
Corrected total energy
-158.5194
eV
Raw total energy
-144.0831
eV

Electronic Structure

Indirect band gap
0.2097
eV
Direct band gap
0.2191
eV
DOS at Fermi level
0.8618
Total magnetisation
5.9994
μB

Additional Information

Prototype ID

AB2C3D3E12_2_spg8

Decomposition

Sr3MnNiO6 LaO2 La2O3 NiO

Computed at

2024-12-03 15:38:58

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: agm010817015).

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 agm010817015
data_agm010817015
_cell_length_a     6.88753
_cell_length_b     6.88753
_cell_length_c     10.32357
_cell_angle_alpha  56.07043
_cell_angle_beta   123.92957
_cell_angle_gamma  133.28801
_cell_volume       283.02689
_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 0.30930 0.69070 0.33443 1.00000
  Sr2 Sr 0.64153 0.35847 0.00036 1.00000
  Sr3 Sr 0.35911 0.64089 0.00259 1.00000
  La1 La 0.97161 0.02839 0.66390 1.00000
  La2 La 0.68950 0.31050 0.66139 1.00000
  La3 La 0.02914 0.97086 0.33523 1.00000
  Mn1 Mn 0.99979 0.00021 0.00014 1.00000
  Ni1 Ni 0.33605 0.66395 0.66883 1.00000
  Ni2 Ni 0.66979 0.33021 0.33188 1.00000
  O1 O 0.15036 0.84964 0.65346 1.00000
  O2 O 0.84434 0.15566 0.00764 1.00000
  O3 O 0.50928 0.49072 0.34539 1.00000
  O4 O 0.84567 0.15433 0.34178 1.00000
  O5 O 0.51156 0.48844 0.67380 1.00000
  O6 O 0.14896 0.85104 0.98365 1.00000
  O7 O 0.15197 0.33350 0.82953 1.00000
  O8 O 0.83911 0.67602 0.16372 1.00000
  O9 O 0.50018 0.99592 0.50451 1.00000
  O10 O 0.00408 0.49982 0.50451 1.00000
  O11 O 0.66650 0.84803 0.82953 1.00000
  O12 O 0.32398 0.16089 0.16372 1.00000
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