Navigation

HEAS Data Platform · Materials Science Database

Nd7Er3

Alexandria ALEX

Alex-ID: agm007834962 · Space group: C2/m (#12)

Basic Information

Formula
Nd7Er3
Alex-ID
agm007834962
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.91
ų
Cell a
13.0186
Å
Cell b
13.0186
Å
Cell c
7.2476
Å
α angle
81.80
°
β angle
81.80
°
γ angle
16.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Er3
Nd
7.00 · 70.0%
Er
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
0.0156
eV/atom
Corrected total energy
-46.9393
eV
Raw total energy
-46.9393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
12.8953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_68_spg2

Decomposition

NdEr2 Nd

Computed at

2024-05-10 06:12:42.630111

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: agm007834962).

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 agm007834962
data_agm007834962
_cell_length_a     13.01864
_cell_length_b     13.01864
_cell_length_c     7.24758
_cell_angle_alpha  81.80471
_cell_angle_beta   81.80471
_cell_angle_gamma  16.09104
_cell_volume       336.91006
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.20126 0.20126 0.39684 1.00000
  Nd3 Nd 0.79874 0.79874 0.60316 1.00000
  Nd4 Nd 0.39985 0.39985 0.80013 1.00000
  Nd5 Nd 0.60015 0.60015 0.19987 1.00000
  Nd6 Nd 0.39917 0.39917 0.30066 1.00000
  Nd7 Nd 0.60083 0.60083 0.69934 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.20062 0.20062 0.90222 1.00000
  Er3 Er 0.79938 0.79938 0.09778 1.00000
Get direct link