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Sm2Np(AgTe2)3

Alexandria ALEX

Alex-ID: agm004612331 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Np(AgTe2)3
Alex-ID
agm004612331
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.96
ų
Cell a
4.4765
Å
Cell b
8.4485
Å
Cell c
10.2987
Å
α angle
102.34
°
β angle
102.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Np(AgTe2)3
Sm
2.00 · 16.7%
Np
1.00 · 8.3%
Ag
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0897
eV/atom
Formation energy
-0.6930
eV/atom
Corrected total energy
-58.1078
eV
Raw total energy
-58.1078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
7.3391
Total magnetisation
4.0091
μB

Additional Information

Prototype ID

AB2C3D6_167_spg12

Decomposition

Sm5Te9 NpTe2 NpTe3 Ag

Computed at

2022-06-26 06:41:43.182423

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: agm004612331).

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 agm004612331
data_agm004612331
_cell_length_a     4.47651
_cell_length_b     8.44855
_cell_length_c     10.29873
_cell_angle_alpha  102.33927
_cell_angle_beta   102.55244
_cell_angle_gamma  90.00000
_cell_volume       370.96474
_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
  Sm1 Sm 0.82694 0.68958 0.65388 1.00000
  Sm2 Sm 0.17306 0.31042 0.34612 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.79027 0.23548 0.58054 1.00000
  Ag3 Ag 0.20973 0.76452 0.41946 1.00000
  Te1 Te 0.34095 0.95744 0.68190 1.00000
  Te2 Te 0.66175 0.57283 0.32349 1.00000
  Te3 Te 0.65905 0.04256 0.31810 1.00000
  Te4 Te 0.01278 0.26318 0.02556 1.00000
  Te5 Te 0.98722 0.73682 0.97444 1.00000
  Te6 Te 0.33825 0.42717 0.67651 1.00000
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