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NaDyEr

Alexandria ALEX

Alex-ID: agm005694307 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NaDyEr
Alex-ID
agm005694307
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.72
ų
Cell a
6.1233
Å
Cell b
6.1207
Å
Cell c
11.0600
Å
α angle
73.09
°
β angle
61.90
°
γ angle
33.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDyEr
Na
2.00 · 33.3%
Dy
2.00 · 33.3%
Er
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1750
eV/atom
Formation energy
0.1724
eV/atom
Corrected total energy
-19.9371
eV
Raw total energy
-19.9371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0462
eV
DOS at Fermi level
7.2467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_672_spg12

Decomposition

Dy5Er4 DyEr5 Na

Computed at

2023-06-18 00:38:02.742379

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: agm005694307).

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 agm005694307
data_agm005694307
_cell_length_a     6.12334
_cell_length_b     6.12070
_cell_length_c     11.06004
_cell_angle_alpha  73.08826
_cell_angle_beta   61.90375
_cell_angle_gamma  33.21903
_cell_volume       195.71945
_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
  Na1 Na 0.36818 0.90103 0.84255 1.00000
  Na2 Na 0.86717 0.73865 0.01115 1.00000
  Dy1 Dy 0.84830 0.41210 0.35712 1.00000
  Dy2 Dy 0.38670 0.22780 0.49689 1.00000
  Er1 Er 0.89075 0.05328 0.65789 1.00000
  Er2 Er 0.34424 0.58659 0.19609 1.00000
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