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Nd2Er3Sn4

Alexandria ALEX

Alex-ID: agm012011135 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Nd2Er3Sn4
Alex-ID
agm012011135
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
255.73
ų
Cell a
5.1731
Å
Cell b
5.1731
Å
Cell c
11.0242
Å
α angle
90.11
°
β angle
90.11
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Er3Sn4
Nd
2.00 · 22.2%
Er
3.00 · 33.3%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1954
eV/atom
Formation energy
-0.5874
eV/atom
Corrected total energy
-44.5317
eV
Raw total energy
-44.5317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_32_spg12

Decomposition

Nd2Er3Sn4

Computed at

2024-06-01 18:02:57.643675

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: agm012011135).

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 agm012011135
data_agm012011135
_cell_length_a     5.17309
_cell_length_b     5.17309
_cell_length_c     11.02419
_cell_angle_alpha  90.10554
_cell_angle_beta   90.10554
_cell_angle_gamma  60.09440
_cell_volume       255.73447
_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 0.33312 0.33312 0.72216 1.00000
  Nd2 Nd 0.66688 0.66688 0.27784 1.00000
  Er1 Er 0.33342 0.33342 0.06900 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.66658 0.66658 0.93100 1.00000
  Sn1 Sn 0.66646 0.66646 0.60595 1.00000
  Sn2 Sn 0.00011 0.00011 0.14177 1.00000
  Sn3 Sn 0.99989 0.99989 0.85823 1.00000
  Sn4 Sn 0.33354 0.33354 0.39405 1.00000
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