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NpCr2(AgSe2)3

Alexandria ALEX

Alex-ID: agm004635953 · Space group: C2/m (#12)

Basic Information

Formula
NpCr2(AgSe2)3
Alex-ID
agm004635953
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.49
ų
Cell a
6.6497
Å
Cell b
6.6497
Å
Cell c
6.9907
Å
α angle
98.10
°
β angle
98.10
°
γ angle
119.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCr2(AgSe2)3
Np
1.00 · 8.3%
Cr
2.00 · 16.7%
Ag
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-0.4228
eV/atom
Corrected total energy
-66.7588
eV
Raw total energy
-66.7588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
8.7204
Total magnetisation
-2.7047
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Cr2AgSe4 NpSe2 Ag

Computed at

2022-06-27 03:48:44.539586

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: agm004635953).

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 agm004635953
data_agm004635953
_cell_length_a     6.64971
_cell_length_b     6.64971
_cell_length_c     6.99073
_cell_angle_alpha  98.10048
_cell_angle_beta   98.10048
_cell_angle_gamma  119.78258
_cell_volume       257.48895
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.32982 0.67018 0.00000 1.00000
  Cr2 Cr 0.67018 0.32982 0.00000 1.00000
  Ag1 Ag 0.13694 0.86306 0.50000 1.00000
  Ag2 Ag 0.86306 0.13694 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.93387 0.56479 0.77409 1.00000
  Se2 Se 0.69495 0.69495 0.21734 1.00000
  Se3 Se 0.06613 0.43521 0.22591 1.00000
  Se4 Se 0.56479 0.93387 0.77409 1.00000
  Se5 Se 0.30505 0.30505 0.78266 1.00000
  Se6 Se 0.43521 0.06613 0.22591 1.00000
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