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Nd2NpAgSe5

Alexandria ALEX

Alex-ID: agm005156237 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Nd2NpAgSe5
Alex-ID
agm005156237
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
459.03
ų
Cell a
4.1642
Å
Cell b
8.9819
Å
Cell c
12.6165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2NpAgSe5
Nd
4.00 · 22.2%
Np
2.00 · 11.1%
Ag
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0899
eV/atom
Formation energy
-1.3219
eV/atom
Corrected total energy
-109.3738
eV
Raw total energy
-109.3737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
18.1901
Total magnetisation
7.9564
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Nd2NpSe5 Ag

Computed at

2023-01-19 13:54:22.994080

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: agm005156237).

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 agm005156237
data_agm005156237
_cell_length_a     4.16422
_cell_length_b     8.98186
_cell_length_c     12.61647
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.40383
_cell_volume       459.03279
_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 0.87428 0.74857 0.80613 1.00000
  Nd2 Nd 0.11169 0.22338 0.68666 1.00000
  Nd3 Nd 0.12572 0.25143 0.30613 1.00000
  Nd4 Nd 0.88831 0.77662 0.18666 1.00000
  Np1 Np 0.80307 0.60614 0.50884 1.00000
  Np2 Np 0.19693 0.39386 0.00884 1.00000
  Ag1 Ag 0.55046 0.10091 0.95908 1.00000
  Ag2 Ag 0.44954 0.89909 0.45908 1.00000
  Se1 Se 0.36253 0.72507 0.00135 1.00000
  Se2 Se 0.69414 0.38828 0.84502 1.00000
  Se3 Se 0.49746 0.99492 0.77015 1.00000
  Se4 Se 0.28837 0.57674 0.66762 1.00000
  Se5 Se 0.95406 0.90812 0.57912 1.00000
  Se6 Se 0.63747 0.27493 0.50135 1.00000
  Se7 Se 0.30586 0.61172 0.34502 1.00000
  Se8 Se 0.50254 0.00508 0.27015 1.00000
  Se9 Se 0.71163 0.42326 0.16762 1.00000
  Se10 Se 0.04594 0.09188 0.07912 1.00000
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