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CsBaNp2CuSe5

Alexandria ALEX

Alex-ID: agm010887345 · Space group: Cmcm (#63)

Basic Information

Formula
CsBaNp2CuSe5
Alex-ID
agm010887345
Elements
5
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
609.99
ų
Cell a
8.1185
Å
Cell b
8.1185
Å
Cell c
18.2442
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBaNp2CuSe5
Cs
2.00 · 10.0%
Ba
2.00 · 10.0%
Np
4.00 · 20.0%
Cu
2.00 · 10.0%
Se
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-1.2319
eV/atom
Corrected total energy
-125.1843
eV
Raw total energy
-125.1843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
40.3880
Total magnetisation
16.0034
μB

Additional Information

Prototype ID

ABCD2E5_17_spg63

Decomposition

Cs2(NpSe2)3 Np2Se3 CsNpCuSe3 BaSe Cu

Computed at

2024-05-09 16:02:52.391024

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: agm010887345).

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 agm010887345
data_agm010887345
_cell_length_a     8.11849
_cell_length_b     8.11849
_cell_length_c     18.24421
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.51732
_cell_volume       609.98861
_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
  Cs1 Cs 0.52435 0.47565 0.25000 1.00000
  Cs2 Cs 0.47565 0.52435 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.73148 0.26852 0.60085 1.00000
  Np2 Np 0.26852 0.73148 0.39915 1.00000
  Np3 Np 0.26852 0.73148 0.10085 1.00000
  Np4 Np 0.73148 0.26852 0.89915 1.00000
  Cu1 Cu 0.79056 0.20944 0.25000 1.00000
  Cu2 Cu 0.20944 0.79056 0.75000 1.00000
  Se1 Se 0.65190 0.34810 0.04875 1.00000
  Se2 Se 0.34810 0.65190 0.95125 1.00000
  Se3 Se 0.34810 0.65190 0.54875 1.00000
  Se4 Se 0.65190 0.34810 0.45125 1.00000
  Se5 Se 0.88254 0.11746 0.14161 1.00000
  Se6 Se 0.11746 0.88254 0.85839 1.00000
  Se7 Se 0.11746 0.88254 0.64161 1.00000
  Se8 Se 0.88254 0.11746 0.35839 1.00000
  Se9 Se 0.20605 0.79395 0.25000 1.00000
  Se10 Se 0.79395 0.20605 0.75000 1.00000
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