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BaLiTc2O7

Alexandria ALEX

Alex-ID: agm004873391 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
BaLiTc2O7
Alex-ID
agm004873391
Elements
4
Sites
11
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
141.75
ų
Cell a
3.9170
Å
Cell b
3.9170
Å
Cell c
9.6451
Å
α angle
101.72
°
β angle
101.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiTc2O7
Ba
1.00 · 9.1%
Li
1.00 · 9.1%
Tc
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
-2.1679
eV/atom
Corrected total energy
-83.1234
eV
Raw total energy
-78.2073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_238_spg119

Decomposition

BaTcO4 Li2TcO3 Ba(TcO4)2 TcO2

Computed at

2022-07-01 08:15:49.855011

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: agm004873391).

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 agm004873391
data_agm004873391
_cell_length_a     3.91695
_cell_length_b     3.91695
_cell_length_c     9.64512
_cell_angle_alpha  101.71558
_cell_angle_beta   101.71558
_cell_angle_gamma  90.00000
_cell_volume       141.74778
_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
  Ba1 Ba 0.50000 0.50000 0.00000 1.00000
  Li1 Li 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.88329 0.88329 0.76659 1.00000
  Tc2 Tc 0.11671 0.11671 0.23341 1.00000
  O1 O 0.11273 0.61273 0.22547 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
  O3 O 0.38727 0.88727 0.77453 1.00000
  O4 O 0.78650 0.78650 0.57300 1.00000
  O5 O 0.60685 0.10685 0.21370 1.00000
  O6 O 0.21350 0.21350 0.42700 1.00000
  O7 O 0.89315 0.39315 0.78630 1.00000
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