Navigation

HEAS Data Platform · Materials Science Database

Nd8Er2Sc3

Alexandria ALEX

Alex-ID: agm005606029 · Space group: P-1 (#2)

Basic Information

Formula
Nd8Er2Sc3
Alex-ID
agm005606029
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
419.36
ų
Cell a
6.1095
Å
Cell b
9.4163
Å
Cell c
8.4181
Å
α angle
87.10
°
β angle
60.13
°
γ angle
87.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Er2Sc3
Nd
8.00 · 61.5%
Er
2.00 · 15.4%
Sc
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1326
eV/atom
Formation energy
0.1317
eV/atom
Corrected total energy
-64.5877
eV
Raw total energy
-64.5877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_602_spg2

Decomposition

Nd NdEr2 Sc

Computed at

2023-06-16 11:10:22.401702

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: agm005606029).

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 agm005606029
data_agm005606029
_cell_length_a     6.10951
_cell_length_b     9.41629
_cell_length_c     8.41810
_cell_angle_alpha  87.09889
_cell_angle_beta   60.12692
_cell_angle_gamma  87.86741
_cell_volume       419.35983
_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 0.19588 0.55846 0.58163 1.00000
  Nd2 Nd 0.80412 0.44154 0.41837 1.00000
  Nd3 Nd 0.94523 0.10200 0.17564 1.00000
  Nd4 Nd 0.05477 0.89800 0.82436 1.00000
  Nd5 Nd 0.67903 0.58925 0.07723 1.00000
  Nd6 Nd 0.58136 0.11732 0.61900 1.00000
  Nd7 Nd 0.41864 0.88268 0.38100 1.00000
  Nd8 Nd 0.32097 0.41075 0.92277 1.00000
  Er1 Er 0.35289 0.25234 0.32357 1.00000
  Er2 Er 0.64711 0.74766 0.67643 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.90962 0.25599 0.80175 1.00000
  Sc3 Sc 0.09038 0.74401 0.19825 1.00000
Get direct link