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Nd3Y4Er5

Alexandria ALEX

Alex-ID: agm005694014 · Space group: P-1 (#2)

Basic Information

Formula
Nd3Y4Er5
Alex-ID
agm005694014
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
386.55
ų
Cell a
7.1615
Å
Cell b
9.4829
Å
Cell c
12.9213
Å
α angle
153.27
°
β angle
81.91
°
γ angle
101.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y4Er5
Nd
3.00 · 25.0%
Y
4.00 · 33.3%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-62.7409
eV
Raw total energy
-62.7409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
16.7640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_129_spg2

Decomposition

NdY2 NdYEr YEr5

Computed at

2023-06-29 15:16:18.977465

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: agm005694014).

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 agm005694014
data_agm005694014
_cell_length_a     7.16150
_cell_length_b     9.48292
_cell_length_c     12.92129
_cell_angle_alpha  153.27084
_cell_angle_beta   81.90635
_cell_angle_gamma  101.00420
_cell_volume       386.54658
_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 0.58196 0.16353 0.33272 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.41804 0.83647 0.66728 1.00000
  Y1 Y 0.91635 0.83519 0.66724 1.00000
  Y2 Y 0.83229 0.66753 0.83372 1.00000
  Y3 Y 0.16771 0.33247 0.16628 1.00000
  Y4 Y 0.08365 0.16481 0.33276 1.00000
  Er1 Er 0.33386 0.66606 0.83321 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.74955 0.50018 0.00114 1.00000
  Er4 Er 0.25045 0.49982 0.99886 1.00000
  Er5 Er 0.66614 0.33394 0.16679 1.00000
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