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Nd2Er2Se5

Alexandria ALEX

Alex-ID: agm009223069 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Nd2Er2Se5
Alex-ID
agm009223069
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
254.60
ų
Cell a
11.2659
Å
Cell b
11.2659
Å
Cell c
11.2659
Å
α angle
159.07
°
β angle
150.07
°
γ angle
36.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Er2Se5
Nd
2.00 · 22.2%
Er
2.00 · 22.2%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-1.8222
eV/atom
Corrected total energy
-52.5228
eV
Raw total energy
-52.5228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
2.3340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_526_spg12

Decomposition

Nd2(ErSe2)3 Er3Se4 Nd5Se6

Computed at

2024-05-10 15:02:54.664978

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: agm009223069).

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 agm009223069
data_agm009223069
_cell_length_a     11.26587
_cell_length_b     11.26587
_cell_length_c     11.26587
_cell_angle_alpha  159.06760
_cell_angle_beta   150.06616
_cell_angle_gamma  36.81211
_cell_volume       254.59851
_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 0.40404 0.90404 0.50000 1.00000
  Nd2 Nd 0.59596 0.09596 0.50000 1.00000
  Er1 Er 0.20183 0.70183 0.50000 1.00000
  Er2 Er 0.79817 0.29817 0.50000 1.00000
  Se1 Se 0.29769 0.29769 0.00000 1.00000
  Se2 Se 0.11118 0.11118 0.00000 1.00000
  Se3 Se 0.88882 0.88882 0.00000 1.00000
  Se4 Se 0.70231 0.70231 0.00000 1.00000
  Se5 Se 0.50000 0.50000 0.00000 1.00000
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