Navigation

HEAS Data Platform · Materials Science Database

NaSm(TcO4)2

Alexandria ALEX

Alex-ID: agm004875119 · Space group: I-4 (#82)

Basic Information

Formula
NaSm(TcO4)2
Alex-ID
agm004875119
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
163.98
ų
Cell a
5.2940
Å
Cell b
5.2940
Å
Cell c
6.9460
Å
α angle
112.40
°
β angle
112.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSm(TcO4)2
Na
1.00 · 8.3%
Sm
1.00 · 8.3%
Tc
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-2.3639
eV/atom
Corrected total energy
-94.8067
eV
Raw total energy
-89.1883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
4.8900
Total magnetisation
2.0102
μB

Additional Information

Prototype ID

ABC2D8_848_spg82

Decomposition

Sm5(TcO6)2 Sm(TcO4)2 NaTcO4 TcO2

Computed at

2023-01-06 05:04:11.675149

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: agm004875119).

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 agm004875119
data_agm004875119
_cell_length_a     5.29404
_cell_length_b     5.29404
_cell_length_c     6.94597
_cell_angle_alpha  112.40104
_cell_angle_beta   112.40104
_cell_angle_gamma  90.00000
_cell_volume       163.98230
_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
  Na1 Na 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.25000 0.75000 0.50000 1.00000
  O1 O 0.73340 0.82623 0.15401 1.00000
  O2 O 0.42061 0.32778 0.15401 1.00000
  O3 O 0.57979 0.69580 0.67008 1.00000
  O4 O 0.09029 0.97428 0.67008 1.00000
  O5 O 0.02572 0.42021 0.32992 1.00000
  O6 O 0.30420 0.90971 0.32992 1.00000
  O7 O 0.17377 0.57939 0.84599 1.00000
  O8 O 0.67222 0.26660 0.84599 1.00000
Get direct link