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Nb2AgSe4

Alexandria ALEX

Alex-ID: agm003458705 · Space group: Cm (#8)

Basic Information

Formula
Nb2AgSe4
Alex-ID
agm003458705
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
321.92
ų
Cell a
7.4310
Å
Cell b
7.9079
Å
Cell c
7.9081
Å
α angle
121.24
°
β angle
119.23
°
γ angle
91.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2AgSe4
Nb
4.00 · 28.6%
Ag
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1700
eV/atom
Formation energy
-0.5617
eV/atom
Corrected total energy
-81.7699
eV
Raw total energy
-81.7699
eV

Electronic Structure

Indirect band gap
0.1004
eV
Direct band gap
0.1631
eV
DOS at Fermi level
2.7257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_656_spg15

Decomposition

Ag NbSe2

Computed at

2022-02-19 16:03:48.773664

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: agm003458705).

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 agm003458705
data_agm003458705
_cell_length_a     7.43101
_cell_length_b     7.90795
_cell_length_c     7.90814
_cell_angle_alpha  121.24003
_cell_angle_beta   119.23375
_cell_angle_gamma  91.36534
_cell_volume       321.92385
_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
  Nb1 Nb 0.56748 0.37763 0.74920 1.00000
  Nb2 Nb 0.56752 0.81823 0.18984 1.00000
  Nb3 Nb 0.70745 0.37837 0.32917 1.00000
  Nb4 Nb 0.16433 0.39974 0.76460 1.00000
  Ag1 Ag 0.27289 0.79199 0.48099 1.00000
  Ag2 Ag 0.96145 0.01211 0.94926 1.00000
  Se1 Se 0.88785 0.10700 0.27876 1.00000
  Se2 Se 0.39424 0.56763 0.22560 1.00000
  Se3 Se 0.88783 0.60908 0.78090 1.00000
  Se4 Se 0.83033 0.13819 0.69204 1.00000
  Se5 Se 0.39436 0.12945 0.26490 1.00000
  Se6 Se 0.39433 0.16872 0.82674 1.00000
  Se7 Se 0.37336 0.63839 0.73497 1.00000
  Se8 Se 0.84658 0.61348 0.23301 1.00000
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