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Sr4Hf2MnNbO12

Alexandria ALEX

Alex-ID: agm011261908 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sr4Hf2MnNbO12
Alex-ID
agm011261908
Elements
5
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
268.87
ų
Cell a
5.7566
Å
Cell b
5.7566
Å
Cell c
8.1137
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Hf2MnNbO12
Sr
4.00 · 20.0%
Hf
2.00 · 10.0%
Mn
1.00 · 5.0%
Nb
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-3.3190
eV/atom
Corrected total energy
-171.7818
eV
Raw total energy
-161.6735
eV

Electronic Structure

Indirect band gap
0.5478
eV
Direct band gap
1.1638
eV
DOS at Fermi level
-0.0590
Total magnetisation
1.9997
μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

Sr2MnNbO6 SrHfO3

Computed at

2024-04-08 03:56:07

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: agm011261908).

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 agm011261908
data_agm011261908
_cell_length_a     5.75656
_cell_length_b     5.75656
_cell_length_c     8.11369
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.87113
_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 0.00000 0.50000 0.72780 1.00000
  Sr2 Sr 0.50000 0.00000 0.72780 1.00000
  Sr3 Sr 0.00000 0.50000 0.27220 1.00000
  Sr4 Sr 0.50000 0.00000 0.27220 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.74745 0.74745 0.50000 1.00000
  O2 O 0.25255 0.25255 0.50000 1.00000
  O3 O 0.75449 0.75449 0.00000 1.00000
  O4 O 0.24551 0.24551 0.00000 1.00000
  O5 O 0.50000 0.50000 0.74477 1.00000
  O6 O 0.00000 0.00000 0.75460 1.00000
  O7 O 0.50000 0.50000 0.25523 1.00000
  O8 O 0.00000 0.00000 0.24540 1.00000
  O9 O 0.74745 0.25255 0.50000 1.00000
  O10 O 0.25255 0.74745 0.50000 1.00000
  O11 O 0.75449 0.24551 0.00000 1.00000
  O12 O 0.24551 0.75449 0.00000 1.00000
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