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La3Nd(DySe3)2

Alexandria ALEX

Alex-ID: agm033965077 · Space group: C2/m (#12)

Basic Information

Formula
La3Nd(DySe3)2
Alex-ID
agm033965077
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.73
ų
Cell a
9.4459
Å
Cell b
9.4459
Å
Cell c
8.4681
Å
α angle
76.72
°
β angle
103.28
°
γ angle
154.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd(DySe3)2
La
3.00 · 25.0%
Nd
1.00 · 8.3%
Dy
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.8923
eV/atom
Corrected total energy
-72.4128
eV
Raw total energy
-72.4128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0628
eV
DOS at Fermi level
6.3394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La2Dy3Se5 La4NdSe5 La2Nd3Se5

Computed at

2025-01-21 22:05:41

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: agm033965077).

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 agm033965077
data_agm033965077
_cell_length_a     9.44586
_cell_length_b     9.44586
_cell_length_c     8.46809
_cell_angle_alpha  76.72326
_cell_angle_beta   103.27674
_cell_angle_gamma  154.27427
_cell_volume       318.73180
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.16394 0.83606 0.33327 1.00000
  La3 La 0.83606 0.16394 0.66673 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.16630 0.83370 0.83236 1.00000
  Dy2 Dy 0.83370 0.16630 0.16764 1.00000
  Se1 Se 0.66718 0.33282 0.59678 1.00000
  Se2 Se 0.32891 0.67109 0.92692 1.00000
  Se3 Se 0.33282 0.66718 0.40322 1.00000
  Se4 Se 0.99431 0.00569 0.25020 1.00000
  Se5 Se 0.00569 0.99431 0.74980 1.00000
  Se6 Se 0.67109 0.32891 0.07308 1.00000
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