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NdAg(SO4)2

Alexandria ALEX

Alex-ID: agm019401697 · Space group: C2/m (#12)

Basic Information

Formula
NdAg(SO4)2
Alex-ID
agm019401697
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.22
ų
Cell a
5.4351
Å
Cell b
5.4351
Å
Cell c
8.2060
Å
α angle
81.07
°
β angle
98.93
°
γ angle
115.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAg(SO4)2
Nd
1.00 · 8.3%
Ag
1.00 · 8.3%
S
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-2.3132
eV/atom
Corrected total energy
-83.3027
eV
Raw total energy
-76.3575
eV

Electronic Structure

Indirect band gap
3.6364
eV
Direct band gap
3.8368
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

Ag2SO4 Nd2(SO4)3

Computed at

2024-12-29 01:37:52

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: agm019401697).

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 agm019401697
data_agm019401697
_cell_length_a     5.43509
_cell_length_b     5.43509
_cell_length_c     8.20605
_cell_angle_alpha  81.06880
_cell_angle_beta   98.93120
_cell_angle_gamma  115.98296
_cell_volume       214.22354
_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 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  S1 S 0.31890 0.68110 0.27032 1.00000
  S2 S 0.68110 0.31890 0.72968 1.00000
  O1 O 0.79554 0.62537 0.70042 1.00000
  O2 O 0.21799 0.78201 0.39386 1.00000
  O3 O 0.23633 0.76367 0.09929 1.00000
  O4 O 0.76367 0.23633 0.90071 1.00000
  O5 O 0.78201 0.21799 0.60614 1.00000
  O6 O 0.37463 0.20446 0.70042 1.00000
  O7 O 0.62537 0.79554 0.29958 1.00000
  O8 O 0.20446 0.37463 0.29958 1.00000
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