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Nd3Er8Sc

Alexandria ALEX

Alex-ID: agm006011371 · Space group: I-42m (#121)

Basic Information

Formula
Nd3Er8Sc
Alex-ID
agm006011371
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
424.24
ų
Cell a
8.3255
Å
Cell b
8.3255
Å
Cell c
8.3255
Å
α angle
95.14
°
β angle
117.08
°
γ angle
117.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Er8Sc
Nd
3.00 · 25.0%
Er
8.00 · 66.7%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.6065
eV/atom
Formation energy
0.6025
eV/atom
Corrected total energy
-49.9213
eV
Raw total energy
-49.9213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2946
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

AB3C8_184_spg121

Decomposition

Nd2Er7 NdEr2 Sc

Computed at

2023-09-12 13:52:52

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: agm006011371).

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 agm006011371
data_agm006011371
_cell_length_a     8.32554
_cell_length_b     8.32554
_cell_length_c     8.32554
_cell_angle_alpha  95.14185
_cell_angle_beta   117.07710
_cell_angle_gamma  117.07710
_cell_volume       424.23688
_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 0.50000 0.75000 0.25000 1.00000
  Nd2 Nd 0.50000 0.25000 0.75000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.46556 0.20573 0.20573 1.00000
  Er2 Er 0.53444 0.74018 0.74018 1.00000
  Er3 Er 0.00000 0.79427 0.25982 1.00000
  Er4 Er 0.00000 0.25982 0.79427 1.00000
  Er5 Er 0.25144 0.36378 0.36378 1.00000
  Er6 Er 0.74856 0.11234 0.11234 1.00000
  Er7 Er 0.00000 0.63622 0.88766 1.00000
  Er8 Er 0.00000 0.88766 0.63622 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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