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NdTc(AgO3)2

Alexandria ALEX

Alex-ID: agm004950008 · Space group: R3 (#146)

Basic Information

Formula
NdTc(AgO3)2
Alex-ID
agm004950008
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
139.77
ų
Cell a
5.7412
Å
Cell b
5.7411
Å
Cell c
5.9127
Å
α angle
60.96
°
β angle
60.96
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTc(AgO3)2
Nd
1.00 · 10.0%
Tc
1.00 · 10.0%
Ag
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1486
eV/atom
Formation energy
-1.7812
eV/atom
Corrected total energy
-68.4022
eV
Raw total energy
-64.1885
eV

Electronic Structure

Indirect band gap
0.4201
eV
Direct band gap
0.5744
eV
DOS at Fermi level
-0.2129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Ag2O NdAgO2 Nd(TcO4)3

Computed at

2022-07-31 09:34:00.814410

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: agm004950008).

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 agm004950008
data_agm004950008
_cell_length_a     5.74118
_cell_length_b     5.74112
_cell_length_c     5.91268
_cell_angle_alpha  60.95882
_cell_angle_beta   60.95503
_cell_angle_gamma  60.00046
_cell_volume       139.76577
_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 0.81135 0.81133 0.56598 1.00000
  Tc1 Tc 0.31408 0.31408 0.05776 1.00000
  Ag1 Ag 0.54387 0.54392 0.36830 1.00000
  Ag2 Ag 0.06731 0.06725 0.79814 1.00000
  O1 O 0.53723 0.20512 0.26495 1.00000
  O2 O 0.20517 0.99266 0.26478 1.00000
  O3 O 0.99259 0.53731 0.26485 1.00000
  O4 O 0.42880 0.64800 0.81029 1.00000
  O5 O 0.64805 0.11313 0.81010 1.00000
  O6 O 0.11315 0.42880 0.81004 1.00000
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