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Nd2Er4Sn3O2

Alexandria ALEX

Alex-ID: agm004489348 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Er4Sn3O2
Alex-ID
agm004489348
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
272.12
ų
Cell a
4.6306
Å
Cell b
4.6306
Å
Cell c
13.1061
Å
α angle
100.18
°
β angle
100.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Er4Sn3O2
Nd
2.00 · 18.2%
Er
4.00 · 36.4%
Sn
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-1.6687
eV/atom
Corrected total energy
-68.0770
eV
Raw total energy
-66.6724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0597
eV
DOS at Fermi level
7.7994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Nd3Er2Sn3 Nd2Er3Sn4 Er5Sn3 Er2O3

Computed at

2022-06-18 06:02:50.359941

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: agm004489348).

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 agm004489348
data_agm004489348
_cell_length_a     4.63061
_cell_length_b     4.63061
_cell_length_c     13.10610
_cell_angle_alpha  100.17519
_cell_angle_beta   100.17519
_cell_angle_gamma  90.00000
_cell_volume       272.11651
_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 0.30474 0.30474 0.60947 1.00000
  Nd2 Nd 0.69526 0.69526 0.39053 1.00000
  Er1 Er 0.41829 0.91829 0.83659 1.00000
  Er2 Er 0.91829 0.41829 0.83659 1.00000
  Er3 Er 0.08171 0.58171 0.16341 1.00000
  Er4 Er 0.58171 0.08171 0.16341 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.17390 0.17390 0.34780 1.00000
  Sn3 Sn 0.82610 0.82610 0.65220 1.00000
  O1 O 0.40868 0.40868 0.81736 1.00000
  O2 O 0.59132 0.59132 0.18264 1.00000
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