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Nd2DyEr4

Alexandria ALEX

Alex-ID: agm037742091 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Nd2DyEr4
Alex-ID
agm037742091
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
226.80
ų
Cell a
19.8142
Å
Cell b
19.8142
Å
Cell c
19.8142
Å
α angle
10.56
°
β angle
10.56
°
γ angle
10.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2DyEr4
Nd
2.00 · 28.6%
Dy
1.00 · 14.3%
Er
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-32.1719
eV
Raw total energy
-32.1719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
13.4823
Total magnetisation
0.0184
μB

Additional Information

Prototype ID

AB2C4_430_spg160

Decomposition

Nd3(DyEr2)2 Nd2DyEr6 NdEr2

Computed at

2025-04-18 17:51:57

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: agm037742091).

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 agm037742091
data_agm037742091
_cell_length_a     19.81424
_cell_length_b     19.81424
_cell_length_c     19.81424
_cell_angle_alpha  10.55754
_cell_angle_beta   10.55754
_cell_angle_gamma  10.55754
_cell_volume       226.80299
_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 0.23935 0.23935 0.23935 1.00000
  Nd2 Nd 0.14265 0.14265 0.14265 1.00000
  Dy1 Dy 0.04773 0.04773 0.04773 1.00000
  Er1 Er 0.42757 0.42757 0.42757 1.00000
  Er2 Er 0.52456 0.52456 0.52456 1.00000
  Er3 Er 0.33424 0.33424 0.33424 1.00000
  Er4 Er 0.95464 0.95464 0.95464 1.00000
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