Navigation

HEAS Data Platform · Materials Science Database

Nd5(YEr)2

Alexandria ALEX

Alex-ID: agm009841374 · Space group: P-1 (#2)

Basic Information

Formula
Nd5(YEr)2
Alex-ID
agm009841374
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
301.31
ų
Cell a
6.2856
Å
Cell b
6.2431
Å
Cell c
8.0876
Å
α angle
82.70
°
β angle
75.20
°
γ angle
80.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(YEr)2
Nd
5.00 · 55.6%
Y
2.00 · 22.2%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
0.0192
eV/atom
Corrected total energy
-45.7407
eV
Raw total energy
-45.7407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_296_spg12

Decomposition

NdYEr Nd

Computed at

2024-05-15 23:19:04.715436

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: agm009841374).

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 agm009841374
data_agm009841374
_cell_length_a     6.28563
_cell_length_b     6.24311
_cell_length_c     8.08764
_cell_angle_alpha  82.70017
_cell_angle_beta   75.19965
_cell_angle_gamma  80.33980
_cell_volume       301.31053
_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 0.11362 0.22219 0.55481 1.00000
  Nd2 Nd 0.88638 0.77781 0.44519 1.00000
  Nd3 Nd 0.55477 0.11195 0.77657 1.00000
  Nd4 Nd 0.44523 0.88805 0.22343 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.22265 0.44467 0.11022 1.00000
  Y2 Y 0.77735 0.55533 0.88978 1.00000
  Er1 Er 0.66774 0.33618 0.33230 1.00000
  Er2 Er 0.33226 0.66382 0.66770 1.00000
Get direct link