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Nd3Er2Si3

Alexandria ALEX

Alex-ID: agm009154407 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Nd3Er2Si3
Alex-ID
agm009154407
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
416.16
ų
Cell a
8.6285
Å
Cell b
8.6285
Å
Cell c
6.4545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Er2Si3
Nd
6.00 · 37.5%
Er
4.00 · 25.0%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.6205
eV/atom
Corrected total energy
-89.3519
eV
Raw total energy
-89.3519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7178
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B3C3_157_spg193

Decomposition

Nd2ErSi2 Er5Si3 Nd

Computed at

2024-04-24 01:19:46.034266

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: agm009154407).

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 agm009154407
data_agm009154407
_cell_length_a     8.62848
_cell_length_b     8.62848
_cell_length_c     6.45446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       416.15854
_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 0.24834 0.24834 0.75000 1.00000
  Nd2 Nd 0.00000 0.75166 0.75000 1.00000
  Nd3 Nd 0.75166 0.00000 0.75000 1.00000
  Nd4 Nd 0.75166 0.75166 0.25000 1.00000
  Nd5 Nd 0.00000 0.24834 0.25000 1.00000
  Nd6 Nd 0.24834 0.00000 0.25000 1.00000
  Er1 Er 0.66667 0.33333 0.00000 1.00000
  Er2 Er 0.33333 0.66667 0.50000 1.00000
  Er3 Er 0.33333 0.66667 0.00000 1.00000
  Er4 Er 0.66667 0.33333 0.50000 1.00000
  Si1 Si 0.60295 0.60295 0.75000 1.00000
  Si2 Si 0.00000 0.39705 0.75000 1.00000
  Si3 Si 0.39705 0.00000 0.75000 1.00000
  Si4 Si 0.39705 0.39705 0.25000 1.00000
  Si5 Si 0.00000 0.60295 0.25000 1.00000
  Si6 Si 0.60295 0.00000 0.25000 1.00000
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