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Sr2Nd(CuSe2)2

Alexandria ALEX

Alex-ID: agm004563243 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Nd(CuSe2)2
Alex-ID
agm004563243
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.43
ų
Cell a
4.0732
Å
Cell b
7.5818
Å
Cell c
7.9080
Å
α angle
110.18
°
β angle
104.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Nd(CuSe2)2
Sr
2.00 · 22.2%
Nd
1.00 · 11.1%
Cu
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2334
eV/atom
Formation energy
-1.2439
eV/atom
Corrected total energy
-41.6290
eV
Raw total energy
-41.6290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_207_spg12

Decomposition

SrNdCuSe3 SrSe Cu

Computed at

2022-06-19 12:33:14.372539

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: agm004563243).

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 agm004563243
data_agm004563243
_cell_length_a     4.07320
_cell_length_b     7.58185
_cell_length_c     7.90802
_cell_angle_alpha  110.17632
_cell_angle_beta   104.92390
_cell_angle_gamma  90.00000
_cell_volume       220.43483
_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 0.13369 0.57446 0.26737 1.00000
  Sr2 Sr 0.86631 0.42554 0.73263 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.68768 0.99889 0.37535 1.00000
  Cu2 Cu 0.31232 0.00111 0.62465 1.00000
  Se1 Se 0.20741 0.21327 0.41483 1.00000
  Se2 Se 0.79259 0.78673 0.58517 1.00000
  Se3 Se 0.52890 0.74125 0.05780 1.00000
  Se4 Se 0.47110 0.25875 0.94220 1.00000
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