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Nd5YEr2Th

Alexandria ALEX

Alex-ID: agm005153601 · Space group: Cmcm (#63)

Basic Information

Formula
Nd5YEr2Th
Alex-ID
agm005153601
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
623.65
ų
Cell a
5.4210
Å
Cell b
11.1800
Å
Cell c
10.6065
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5YEr2Th
Nd
10.00 · 55.6%
Y
2.00 · 11.1%
Er
4.00 · 22.2%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1541
eV/atom
Formation energy
0.1469
eV/atom
Corrected total energy
-91.1017
eV
Raw total energy
-91.1017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
26.0075
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

NdY2 Nd Er2Th

Computed at

2023-01-26 03:28:19.958886

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: agm005153601).

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 agm005153601
data_agm005153601
_cell_length_a     5.42105
_cell_length_b     11.17997
_cell_length_c     10.60647
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.03086
_cell_volume       623.64937
_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 0.37503 0.75006 0.00823 1.00000
  Nd2 Nd 0.72188 0.44376 0.81443 1.00000
  Nd3 Nd 0.49992 0.99984 0.75844 1.00000
  Nd4 Nd 0.27777 0.55553 0.70144 1.00000
  Nd5 Nd 0.00253 0.00506 0.50835 1.00000
  Nd6 Nd 0.62497 0.24994 0.50823 1.00000
  Nd7 Nd 0.27812 0.55624 0.31443 1.00000
  Nd8 Nd 0.50008 0.00016 0.25844 1.00000
  Nd9 Nd 0.72223 0.44447 0.20144 1.00000
  Nd10 Nd 0.99747 0.99494 0.00835 1.00000
  Y1 Y 0.60170 0.20340 0.00835 1.00000
  Y2 Y 0.39830 0.79660 0.50835 1.00000
  Er1 Er 0.88674 0.77347 0.75461 1.00000
  Er2 Er 0.11299 0.22598 0.76212 1.00000
  Er3 Er 0.11326 0.22653 0.25461 1.00000
  Er4 Er 0.88701 0.77402 0.26212 1.00000
  Th1 Th 0.78630 0.57259 0.50800 1.00000
  Th2 Th 0.21370 0.42741 0.00800 1.00000
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