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NdDy2(ErSe2)3

Alexandria ALEX

Alex-ID: agm034130536 · Space group: C2/m (#12)

Basic Information

Formula
NdDy2(ErSe2)3
Alex-ID
agm034130536
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.87
ų
Cell a
9.1283
Å
Cell b
9.1283
Å
Cell c
8.2091
Å
α angle
76.89
°
β angle
103.11
°
γ angle
154.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy2(ErSe2)3
Nd
1.00 · 8.3%
Dy
2.00 · 16.7%
Er
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-1.7336
eV/atom
Corrected total energy
-69.4157
eV
Raw total energy
-69.4157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
6.1769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

DyEr4Se5 Nd2Er3Se5 Dy4ErSe5

Computed at

2025-02-03 03:50:13

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: agm034130536).

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 agm034130536
data_agm034130536
_cell_length_a     9.12829
_cell_length_b     9.12829
_cell_length_c     8.20913
_cell_angle_alpha  76.88603
_cell_angle_beta   103.11397
_cell_angle_gamma  154.26381
_cell_volume       288.86943
_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 0.50000 0.50000 1.00000
  Dy1 Dy 0.83571 0.16429 0.16952 1.00000
  Dy2 Dy 0.16429 0.83571 0.83048 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.83753 0.16247 0.66665 1.00000
  Er3 Er 0.16247 0.83753 0.33335 1.00000
  Se1 Se 0.32725 0.67275 0.41569 1.00000
  Se2 Se 0.66704 0.33296 0.08604 1.00000
  Se3 Se 0.67275 0.32725 0.58431 1.00000
  Se4 Se 0.00016 0.99984 0.76205 1.00000
  Se5 Se 0.99984 0.00016 0.23795 1.00000
  Se6 Se 0.33296 0.66704 0.91396 1.00000
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