Navigation

HEAS Data Platform · Materials Science Database

Sr3NdMnZnO8

Alexandria ALEX

Alex-ID: agm010959350 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Sr3NdMnZnO8
Alex-ID
agm010959350
Elements
5
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
190.60
ų
Cell a
6.8622
Å
Cell b
6.8622
Å
Cell c
5.5008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3NdMnZnO8
Sr
3.00 · 21.4%
Nd
1.00 · 7.1%
Mn
1.00 · 7.1%
Zn
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-2.7049
eV/atom
Corrected total energy
-97.8228
eV
Raw total energy
-90.5237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
12.0863
Total magnetisation
3.7274
μB

Additional Information

Prototype ID

ABCD3E8_2_spg38

Decomposition

Sr7Mn4O15 NdO2 SrZnO2 SrO

Computed at

2024-05-15 06:25:22.645472

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: agm010959350).

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 agm010959350
data_agm010959350
_cell_length_a     6.86216
_cell_length_b     6.86216
_cell_length_c     5.50079
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.62133
_cell_volume       190.60472
_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 0.85707 0.14293 0.50000 1.00000
  Sr2 Sr 0.35810 0.64190 0.00000 1.00000
  Sr3 Sr 0.64391 0.35609 0.00000 1.00000
  Nd1 Nd 0.13616 0.86384 0.50000 1.00000
  Mn1 Mn 0.00015 0.99985 0.00000 1.00000
  Zn1 Zn 0.49470 0.50530 0.50000 1.00000
  O1 O 0.76590 0.75655 0.75181 1.00000
  O2 O 0.24345 0.23410 0.24819 1.00000
  O3 O 0.76590 0.75655 0.24819 1.00000
  O4 O 0.24345 0.23410 0.75181 1.00000
  O5 O 0.16006 0.83994 0.00000 1.00000
  O6 O 0.66574 0.33426 0.50000 1.00000
  O7 O 0.32060 0.67940 0.50000 1.00000
  O8 O 0.84481 0.15519 0.00000 1.00000
Get direct link