Navigation

HEAS Data Platform · Materials Science Database

Nd2ErSn3

Alexandria ALEX

Alex-ID: agm003418007 · Space group: C2/c (#15)

Basic Information

Formula
Nd2ErSn3
Alex-ID
agm003418007
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
367.17
ų
Cell a
6.3335
Å
Cell b
7.3441
Å
Cell c
8.6991
Å
α angle
102.12
°
β angle
111.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ErSn3
Nd
4.00 · 33.3%
Er
2.00 · 16.7%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1962
eV/atom
Formation energy
-0.5685
eV/atom
Corrected total energy
-59.0542
eV
Raw total energy
-59.0542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1464_spg71

Decomposition

Nd3Sn4 Nd2Er3Sn4 NdSn

Computed at

2022-02-14 20:08:17.739928

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: agm003418007).

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 agm003418007
data_agm003418007
_cell_length_a     6.33352
_cell_length_b     7.34413
_cell_length_c     8.69909
_cell_angle_alpha  102.11848
_cell_angle_beta   111.34811
_cell_angle_gamma  90.00000
_cell_volume       367.16969
_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 0.66601 0.58403 0.33581 1.00000
  Nd2 Nd 0.66980 0.08403 0.33581 1.00000
  Nd3 Nd 0.33020 0.91597 0.66419 1.00000
  Nd4 Nd 0.33399 0.41597 0.66419 1.00000
  Er1 Er 0.99259 0.75000 0.00000 1.00000
  Er2 Er 0.00741 0.25000 1.00000 1.00000
  Sn1 Sn 0.50791 0.25000 0.00000 1.00000
  Sn2 Sn 0.49209 0.75000 1.00000 1.00000
  Sn3 Sn 0.16379 0.08084 0.32374 1.00000
  Sn4 Sn 0.84005 0.41916 0.67626 1.00000
  Sn5 Sn 0.15995 0.58084 0.32374 1.00000
  Sn6 Sn 0.83621 0.91916 0.67626 1.00000
Get direct link