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SrNd5Se6

Alexandria ALEX

Alex-ID: agm003676574 · Space group: C2/m (#12)

Basic Information

Formula
SrNd5Se6
Alex-ID
agm003676574
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.51
ų
Cell a
7.3910
Å
Cell b
7.3548
Å
Cell c
7.3714
Å
α angle
60.07
°
β angle
80.45
°
γ angle
70.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNd5Se6
Sr
1.00 · 8.3%
Nd
5.00 · 41.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-1.8533
eV/atom
Corrected total energy
-68.7350
eV
Raw total energy
-68.7350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

NdSe SrSe

Computed at

2022-04-10 02:58:15.759953

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: agm003676574).

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 agm003676574
data_agm003676574
_cell_length_a     7.39097
_cell_length_b     7.35484
_cell_length_c     7.37139
_cell_angle_alpha  60.07423
_cell_angle_beta   80.45031
_cell_angle_gamma  70.57625
_cell_volume       327.51393
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.16475 0.67050 1.00000
  Nd2 Nd 1.00000 0.33254 0.33491 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.66746 0.66509 1.00000
  Nd5 Nd 0.50000 0.83525 0.32950 1.00000
  Se1 Se 0.74657 0.08476 0.33545 1.00000
  Se2 Se 0.25343 0.57979 0.33545 1.00000
  Se3 Se 0.24893 0.25275 1.00000 1.00000
  Se4 Se 0.75107 0.74725 0.00000 1.00000
  Se5 Se 0.74657 0.42021 0.66455 1.00000
  Se6 Se 0.25343 0.91524 0.66455 1.00000
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