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Nd3Sm3ErSe8

Alexandria ALEX

Alex-ID: agm042014489 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd3Sm3ErSe8
Alex-ID
agm042014489
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
413.61
ų
Cell a
8.3523
Å
Cell b
8.3523
Å
Cell c
8.3523
Å
α angle
60.17
°
β angle
60.17
°
γ angle
60.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm3ErSe8
Nd
3.00 · 20.0%
Sm
3.00 · 20.0%
Er
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.8620
eV/atom
Corrected total energy
-88.9059
eV
Raw total energy
-88.9059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8519
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Sm2(ErSe2)3 Nd2(ErSe2)3 Nd2(SmSe2)3 Nd4SmSe5

Computed at

2025-01-16 04:53:18

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: agm042014489).

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 agm042014489
data_agm042014489
_cell_length_a     8.35225
_cell_length_b     8.35225
_cell_length_c     8.35225
_cell_angle_alpha  60.17273
_cell_angle_beta   60.17273
_cell_angle_gamma  60.17273
_cell_volume       413.61057
_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 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.24841 0.24841 0.24841 1.00000
  Se2 Se 0.75159 0.75159 0.75159 1.00000
  Se3 Se 0.75462 0.75462 0.24226 1.00000
  Se4 Se 0.24538 0.24538 0.75774 1.00000
  Se5 Se 0.24226 0.75462 0.75462 1.00000
  Se6 Se 0.75774 0.24538 0.24538 1.00000
  Se7 Se 0.75462 0.24226 0.75462 1.00000
  Se8 Se 0.24538 0.75774 0.24538 1.00000
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