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NaSrTc2O7

Alexandria ALEX

Alex-ID: agm004873399 · Space group: I-4m2 (#119)

Basic Information

Formula
NaSrTc2O7
Alex-ID
agm004873399
Elements
4
Sites
11
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
155.10
ų
Cell a
3.8998
Å
Cell b
3.8998
Å
Cell c
10.5645
Å
α angle
100.64
°
β angle
100.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSrTc2O7
Na
1.00 · 9.1%
Sr
1.00 · 9.1%
Tc
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-2.1855
eV/atom
Corrected total energy
-82.4890
eV
Raw total energy
-77.5730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
7.0564
Total magnetisation
0.7727
μB

Additional Information

Prototype ID

ABC2D7_241_spg119

Decomposition

SrTcO3 NaTcO4

Computed at

2022-07-01 08:25:22.143208

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: agm004873399).

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 agm004873399
data_agm004873399
_cell_length_a     3.89978
_cell_length_b     3.89978
_cell_length_c     10.56447
_cell_angle_alpha  100.63609
_cell_angle_beta   100.63609
_cell_angle_gamma  90.00000
_cell_volume       155.09753
_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 0.25000 0.75000 0.50000 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.89910 0.89909 0.79819 1.00000
  Tc2 Tc 0.10090 0.10091 0.20181 1.00000
  O1 O 0.09423 0.59423 0.18846 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
  O3 O 0.40577 0.90577 0.81154 1.00000
  O4 O 0.81143 0.81143 0.62285 1.00000
  O5 O 0.59162 0.09162 0.18324 1.00000
  O6 O 0.18857 0.18857 0.37715 1.00000
  O7 O 0.90838 0.40838 0.81676 1.00000
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