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Nd2Y12Er

Alexandria ALEX

Alex-ID: agm005772326 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Nd2Y12Er
Alex-ID
agm005772326
Elements
3
Sites
30
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
1,007.94
ų
Cell a
6.7190
Å
Cell b
6.7190
Å
Cell c
24.8981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
63.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y12Er
Nd
4.00 · 13.3%
Y
24.00 · 80.0%
Er
2.00 · 6.7%

Energy & Stability

Energy above hull
0.1749
eV/atom
Formation energy
0.1676
eV/atom
Corrected total energy
-178.3011
eV
Raw total energy
-178.3011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
53.7350
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C12_76_spg47

Decomposition

Nd2Y7 Y5Er

Computed at

2023-07-18 11:21:27.184966

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: agm005772326).

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 agm005772326
data_agm005772326
_cell_length_a     6.71898
_cell_length_b     6.71898
_cell_length_c     24.89808
_cell_angle_alpha  90.00004
_cell_angle_beta   89.99996
_cell_angle_gamma  63.73178
_cell_volume       1007.93985
_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 0.00000 0.26702 1.00000
  Nd2 Nd 1.00000 0.50000 0.26711 1.00000
  Nd3 Nd 0.00000 0.50000 0.73298 1.00000
  Nd4 Nd 0.50000 1.00000 0.73289 1.00000
  Y1 Y 0.50000 0.50000 0.80220 1.00000
  Y2 Y 0.00000 1.00000 0.80220 1.00000
  Y3 Y 0.74999 0.75001 0.87456 1.00000
  Y4 Y 0.25000 0.75000 0.92397 1.00000
  Y5 Y 1.00000 0.00000 0.32692 1.00000
  Y6 Y 0.25000 0.75000 0.07603 1.00000
  Y7 Y 0.74968 0.24968 0.56170 1.00000
  Y8 Y 0.50000 0.50000 0.32692 1.00000
  Y9 Y 0.25001 0.24999 0.87456 1.00000
  Y10 Y 0.75001 0.74999 0.12544 1.00000
  Y11 Y 0.24975 0.25025 0.58505 1.00000
  Y12 Y 0.75032 0.25032 0.43830 1.00000
  Y13 Y 0.00000 1.00000 0.67308 1.00000
  Y14 Y 0.25025 0.24975 0.41495 1.00000
  Y15 Y 0.24999 0.25001 0.12544 1.00000
  Y16 Y 0.74975 0.75025 0.41495 1.00000
  Y17 Y 0.75025 0.74975 0.58505 1.00000
  Y18 Y 1.00000 0.00000 0.19780 1.00000
  Y19 Y 0.25032 0.75032 0.56170 1.00000
  Y20 Y 0.50000 0.50000 0.67308 1.00000
  Y21 Y 0.75000 0.25000 0.92397 1.00000
  Y22 Y 0.50000 0.50000 0.19780 1.00000
  Y23 Y 0.24968 0.74968 0.43830 1.00000
  Y24 Y 0.75000 0.25000 0.07603 1.00000
  Er1 Er 0.50000 0.00000 1.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
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