Navigation

HEAS Data Platform · Materials Science Database

Nd5Er2

Alexandria ALEX

Alex-ID: agm007802417 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Er2
Alex-ID
agm007802417
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.88
ų
Cell a
8.1262
Å
Cell b
8.1262
Å
Cell c
8.8849
Å
α angle
68.67
°
β angle
111.33
°
γ angle
154.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Er2
Nd
5.00 · 71.4%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
0.0217
eV/atom
Corrected total energy
-32.8359
eV
Raw total energy
-32.8359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_8_spg2

Decomposition

NdEr2 Nd

Computed at

2025-05-07 07:02:23

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: agm007802417).

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 agm007802417
data_agm007802417
_cell_length_a     8.12617
_cell_length_b     8.12617
_cell_length_c     8.88489
_cell_angle_alpha  68.67005
_cell_angle_beta   111.32995
_cell_angle_gamma  154.20388
_cell_volume       236.87684
_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 0.71457 0.28543 0.14574 1.00000
  Nd2 Nd 0.28543 0.71457 0.85426 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.43076 0.56924 0.29062 1.00000
  Nd5 Nd 0.56924 0.43076 0.70939 1.00000
  Er1 Er 0.14547 0.85453 0.43133 1.00000
  Er2 Er 0.85453 0.14547 0.56867 1.00000
Get direct link