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NdTl(TcO4)2

Alexandria ALEX

Alex-ID: agm004875192 · Space group: P-3m1 (#164)

Basic Information

Formula
NdTl(TcO4)2
Alex-ID
agm004875192
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
254.89
ų
Cell a
6.1212
Å
Cell b
6.1212
Å
Cell c
7.8549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTl(TcO4)2
Nd
1.00 · 8.3%
Tl
1.00 · 8.3%
Tc
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-2.1921
eV/atom
Corrected total energy
-93.8414
eV
Raw total energy
-88.2230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
7.9595
Total magnetisation
2.0288
μB

Additional Information

Prototype ID

ABC2D8_520_spg164

Decomposition

Nd(TcO4)2 TlTcO4 Nd5(TcO6)2 TcO2

Computed at

2023-01-07 14:40:43.678970

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: agm004875192).

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 agm004875192
data_agm004875192
_cell_length_a     6.12124
_cell_length_b     6.12124
_cell_length_c     7.85493
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       254.88952
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.66667 0.33333 0.23524 1.00000
  Tc2 Tc 0.33333 0.66667 0.76476 1.00000
  O1 O 0.33333 0.66667 0.98681 1.00000
  O2 O 0.34733 0.17477 0.31327 1.00000
  O3 O 0.82523 0.17256 0.31327 1.00000
  O4 O 0.66667 0.33333 0.01319 1.00000
  O5 O 0.17477 0.82744 0.68673 1.00000
  O6 O 0.65267 0.82523 0.68673 1.00000
  O7 O 0.17256 0.34733 0.68673 1.00000
  O8 O 0.82744 0.65267 0.31327 1.00000
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