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Dy3NpAg3Te8

Alexandria ALEX

Alex-ID: agm004697487 · Space group: R-3m (#166)

Basic Information

Formula
Dy3NpAg3Te8
Alex-ID
agm004697487
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
468.25
ų
Cell a
8.8013
Å
Cell b
8.7997
Å
Cell c
8.6511
Å
α angle
120.76
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3NpAg3Te8
Dy
3.00 · 20.0%
Np
1.00 · 6.7%
Ag
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.7738
eV/atom
Corrected total energy
-72.0456
eV
Raw total energy
-72.0456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0729
eV
DOS at Fermi level
6.4997
Total magnetisation
2.9828
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

DyAgTe2 NpTe3 Ag Dy2Te3

Computed at

2022-07-01 11:15:48.047587

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: agm004697487).

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 agm004697487
data_agm004697487
_cell_length_a     8.80128
_cell_length_b     8.79970
_cell_length_c     8.65114
_cell_angle_alpha  120.75516
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00593
_cell_volume       468.25175
_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
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.24776 0.49553 0.24469 1.00000
  Te2 Te 0.75224 0.50447 0.75531 1.00000
  Te3 Te 0.74906 0.49811 0.24879 1.00000
  Te4 Te 0.25094 0.50189 0.75121 1.00000
  Te5 Te 0.74902 0.99822 0.24868 1.00000
  Te6 Te 0.25098 0.00178 0.75132 1.00000
  Te7 Te 0.24921 0.99822 0.24868 1.00000
  Te8 Te 0.75079 0.00178 0.75132 1.00000
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