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Nd7Er5

Alexandria ALEX

Alex-ID: agm010147264 · Space group: Cm (#8)

Basic Information

Formula
Nd7Er5
Alex-ID
agm010147264
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
398.85
ų
Cell a
9.5623
Å
Cell b
9.5623
Å
Cell c
11.9924
Å
α angle
80.15
°
β angle
80.15
°
γ angle
21.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Er5
Nd
7.00 · 58.3%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
0.0235
eV/atom
Corrected total energy
-55.9392
eV
Raw total energy
-55.9392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
17.9003
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A5B7_455_spg3

Decomposition

NdEr2 Nd

Computed at

2024-05-10 06:59:44.442034

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: agm010147264).

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 agm010147264
data_agm010147264
_cell_length_a     9.56232
_cell_length_b     9.56232
_cell_length_c     11.99242
_cell_angle_alpha  80.14532
_cell_angle_beta   80.14532
_cell_angle_gamma  21.67727
_cell_volume       398.84869
_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 0.00029 0.00029 0.99702 1.00000
  Nd2 Nd 0.41504 0.41504 0.24654 1.00000
  Nd3 Nd 0.83305 0.83305 0.50247 1.00000
  Nd4 Nd 0.24956 0.24956 0.75380 1.00000
  Nd5 Nd 0.08579 0.08579 0.24711 1.00000
  Nd6 Nd 0.49965 0.49965 0.50257 1.00000
  Nd7 Nd 0.16643 0.16643 0.50046 1.00000
  Er1 Er 0.66846 0.66846 0.99928 1.00000
  Er2 Er 0.91666 0.91666 0.75421 1.00000
  Er3 Er 0.33212 0.33212 0.99955 1.00000
  Er4 Er 0.75045 0.75045 0.24638 1.00000
  Er5 Er 0.58250 0.58250 0.75062 1.00000
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