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Ba2Nd(CuSe2)2

Alexandria ALEX

Alex-ID: agm004563264 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Nd(CuSe2)2
Alex-ID
agm004563264
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.65
ų
Cell a
4.1910
Å
Cell b
7.7004
Å
Cell c
8.0981
Å
α angle
109.66
°
β angle
105.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Nd(CuSe2)2
Ba
2.00 · 22.2%
Nd
1.00 · 11.1%
Cu
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2232
eV/atom
Formation energy
-1.2717
eV/atom
Corrected total energy
-42.3456
eV
Raw total energy
-42.3456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0404
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2D4_207_spg12

Decomposition

BaNdCuSe3 BaSe Cu

Computed at

2022-06-19 12:28:22.429954

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: agm004563264).

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 agm004563264
data_agm004563264
_cell_length_a     4.19103
_cell_length_b     7.70043
_cell_length_c     8.09811
_cell_angle_alpha  109.65599
_cell_angle_beta   104.99685
_cell_angle_gamma  90.00000
_cell_volume       236.64540
_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
  Ba1 Ba 0.13494 0.57168 0.26989 1.00000
  Ba2 Ba 0.86506 0.42832 0.73011 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.68147 0.99149 0.36293 1.00000
  Cu2 Cu 0.31853 0.00851 0.63707 1.00000
  Se1 Se 0.20341 0.18851 0.40683 1.00000
  Se2 Se 0.79659 0.81149 0.59317 1.00000
  Se3 Se 0.52540 0.74807 0.05080 1.00000
  Se4 Se 0.47460 0.25193 0.94920 1.00000
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