Navigation

HEAS Data Platform · Materials Science Database

Nd5Er12Sc

Alexandria ALEX

Alex-ID: agm064693286 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Er12Sc
Alex-ID
agm064693286
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
566.29
ų
Cell a
6.1843
Å
Cell b
6.1843
Å
Cell c
17.2238
Å
α angle
86.59
°
β angle
93.41
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Er12Sc
Nd
5.00 · 27.8%
Er
12.00 · 66.7%
Sc
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
0.0056
eV/atom
Corrected total energy
-84.8462
eV
Raw total energy
-84.8462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
25.7119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

Nd2Er7 NdEr2 Sc

Computed at

2025-02-03 03:43:41

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: agm064693286).

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 agm064693286
data_agm064693286
_cell_length_a     6.18428
_cell_length_b     6.18428
_cell_length_c     17.22382
_cell_angle_alpha  86.59070
_cell_angle_beta   93.40930
_cell_angle_gamma  59.97682
_cell_volume       566.29326
_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 0.50000 0.50000 1.00000
  Nd2 Nd 0.16747 0.16747 0.50000 1.00000
  Nd3 Nd 0.83253 0.83253 0.50000 1.00000
  Nd4 Nd 0.66654 0.66654 0.00000 1.00000
  Nd5 Nd 0.33346 0.33346 0.00000 1.00000
  Er1 Er 0.11033 0.88967 0.33045 1.00000
  Er2 Er 0.88967 0.11033 0.66955 1.00000
  Er3 Er 0.38459 0.61541 0.16629 1.00000
  Er4 Er 0.61541 0.38459 0.83371 1.00000
  Er5 Er 0.05567 0.27321 0.16626 1.00000
  Er6 Er 0.27321 0.05567 0.83374 1.00000
  Er7 Er 0.72679 0.94433 0.16626 1.00000
  Er8 Er 0.94433 0.72679 0.83374 1.00000
  Er9 Er 0.22343 0.44318 0.67034 1.00000
  Er10 Er 0.55682 0.77657 0.67034 1.00000
  Er11 Er 0.44318 0.22343 0.32966 1.00000
  Er12 Er 0.77657 0.55682 0.32966 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Get direct link