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Nd2DyTmSe4

Alexandria ALEX

Alex-ID: agm033893842 · Space group: Imma (#74)

Basic Information

Formula
Nd2DyTmSe4
Alex-ID
agm033893842
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
401.58
ų
Cell a
8.2815
Å
Cell b
8.2815
Å
Cell c
8.2815
Å
α angle
120.30
°
β angle
119.71
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2DyTmSe4
Nd
4.00 · 25.0%
Dy
2.00 · 12.5%
Tm
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-1.7695
eV/atom
Corrected total energy
-93.4773
eV
Raw total energy
-93.4773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
9.5859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

NdDy4Se5 Nd4DySe5 NdTmSe2

Computed at

2025-03-07 12:15:22

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: agm033893842).

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 agm033893842
data_agm033893842
_cell_length_a     8.28150
_cell_length_b     8.28150
_cell_length_c     8.28150
_cell_angle_alpha  120.30175
_cell_angle_beta   119.70594
_cell_angle_gamma  89.99411
_cell_volume       401.58073
_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 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.76864 0.75473 0.01391 1.00000
  Se2 Se 0.24081 0.75473 0.48609 1.00000
  Se3 Se 0.75919 0.24527 0.51391 1.00000
  Se4 Se 0.23136 0.24527 0.98609 1.00000
  Se5 Se 0.24296 0.75253 0.00957 1.00000
  Se6 Se 0.24296 0.23339 0.49043 1.00000
  Se7 Se 0.75704 0.76661 0.50957 1.00000
  Se8 Se 0.75704 0.24747 0.99043 1.00000
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