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Nd4DyEr7

Alexandria ALEX

Alex-ID: agm003669944 · Space group: C2/m (#12)

Basic Information

Formula
Nd4DyEr7
Alex-ID
agm003669944
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.33
ų
Cell a
5.8860
Å
Cell b
11.6563
Å
Cell c
6.7237
Å
α angle
83.55
°
β angle
64.04
°
γ angle
75.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4DyEr7
Nd
4.00 · 33.3%
Dy
1.00 · 8.3%
Er
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2775
eV/atom
Formation energy
0.2731
eV/atom
Corrected total energy
-52.3559
eV
Raw total energy
-52.3559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
20.0161
Total magnetisation
0.0250
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Nd3(DyEr2)2 NdEr2

Computed at

2022-04-20 12:53:35.387551

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: agm003669944).

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 agm003669944
data_agm003669944
_cell_length_a     5.88597
_cell_length_b     11.65628
_cell_length_c     6.72372
_cell_angle_alpha  83.55348
_cell_angle_beta   64.04267
_cell_angle_gamma  75.37566
_cell_volume       401.32946
_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 0.64001 0.22255 0.49743 1.00000
  Nd2 Nd 0.35999 0.77745 0.50257 1.00000
  Nd3 Nd 0.78063 0.66386 0.77489 1.00000
  Nd4 Nd 0.21937 0.33614 0.22511 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.78823 0.92369 0.49986 1.00000
  Er2 Er 0.21177 0.07631 0.50014 1.00000
  Er3 Er 0.06999 0.69036 0.16966 1.00000
  Er4 Er 0.93001 0.30964 0.83034 1.00000
  Er5 Er 0.36790 0.49388 0.77032 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.63210 0.50612 0.22968 1.00000
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