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Nd3Y7Er2

Alexandria ALEX

Alex-ID: agm005602116 · Space group: Cmmm (#65)

Basic Information

Formula
Nd3Y7Er2
Alex-ID
agm005602116
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
421.36
ų
Cell a
3.6402
Å
Cell b
5.6211
Å
Cell c
20.6730
Å
α angle
90.00
°
β angle
95.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y7Er2
Nd
3.00 · 25.0%
Y
7.00 · 58.3%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2386
eV/atom
Formation energy
0.2303
eV/atom
Corrected total energy
-65.9204
eV
Raw total energy
-65.9204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
20.0135
Total magnetisation
1.0559
μB

Additional Information

Prototype ID

A2B3C7_198_spg65

Decomposition

NdY2 YEr5 Y5Er

Computed at

2023-06-13 19:50:44.758564

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: agm005602116).

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 agm005602116
data_agm005602116
_cell_length_a     3.64016
_cell_length_b     5.62108
_cell_length_c     20.67295
_cell_angle_alpha  89.99996
_cell_angle_beta   95.05482
_cell_angle_gamma  90.00000
_cell_volume       421.35741
_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 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.83056 1.00000 0.66206 1.00000
  Nd3 Nd 0.16944 0.00000 0.33794 1.00000
  Y1 Y 0.28480 0.50000 0.56988 1.00000
  Y2 Y 0.71520 0.50000 0.43012 1.00000
  Y3 Y 0.41388 1.00000 0.82824 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Y5 Y 0.58612 0.00000 0.17176 1.00000
  Y6 Y 0.06778 0.50000 0.13500 1.00000
  Y7 Y 0.93222 0.50000 0.86500 1.00000
  Er1 Er 0.36271 0.50000 0.72651 1.00000
  Er2 Er 0.63729 0.50000 0.27349 1.00000
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