Navigation

HEAS Data Platform · Materials Science Database

NdMn2SnO6

Alexandria ALEX

Alex-ID: agm004949082 · Space group: P1 (#1)

Basic Information

Formula
NdMn2SnO6
Alex-ID
agm004949082
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.86
ų
Cell a
5.3962
Å
Cell b
5.4942
Å
Cell c
5.8478
Å
α angle
62.05
°
β angle
64.24
°
γ angle
61.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMn2SnO6
Nd
1.00 · 10.0%
Mn
2.00 · 20.0%
Sn
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-2.4643
eV/atom
Corrected total energy
-81.5064
eV
Raw total energy
-73.9309
eV

Electronic Structure

Indirect band gap
0.6818
eV
Direct band gap
0.9751
eV
DOS at Fermi level
-0.0451
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Nd2Sn2O7 MnO Mn3O4

Computed at

2022-07-30 17:10:01.646842

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: agm004949082).

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 agm004949082
data_agm004949082
_cell_length_a     5.39623
_cell_length_b     5.49424
_cell_length_c     5.84784
_cell_angle_alpha  62.04944
_cell_angle_beta   64.23683
_cell_angle_gamma  61.85010
_cell_volume       129.86459
_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
  Nd1 Nd 0.80108 0.80253 0.60924 1.00000
  Mn1 Mn 0.52830 0.52953 0.41755 1.00000
  Mn2 Mn 0.01812 0.00768 0.96541 1.00000
  Sn1 Sn 0.31985 0.32207 0.04660 1.00000
  O1 O 0.59548 0.22788 0.25314 1.00000
  O2 O 0.22210 0.93057 0.22624 1.00000
  O3 O 0.93255 0.62510 0.21415 1.00000
  O4 O 0.37244 0.71590 0.74569 1.00000
  O5 O 0.72907 0.14962 0.76946 1.00000
  O6 O 0.14260 0.35072 0.76772 1.00000
Get direct link