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Ba3Tc2O7

Alexandria ALEX

Alex-ID: agm005598703 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba3Tc2O7
Alex-ID
agm005598703
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
178.83
ų
Cell a
4.0574
Å
Cell b
4.0574
Å
Cell c
11.2354
Å
α angle
100.40
°
β angle
100.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Tc2O7
Ba
3.00 · 25.0%
Tc
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-2.5224
eV/atom
Corrected total energy
-91.4764
eV
Raw total energy
-86.5604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
3.9351
Total magnetisation
3.0255
μB

Additional Information

Prototype ID

A2B3C7_206_spg139

Decomposition

Ba2TcO4 BaTcO3

Computed at

2023-06-13 13:16:22.872474

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: agm005598703).

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 agm005598703
data_agm005598703
_cell_length_a     4.05738
_cell_length_b     4.05738
_cell_length_c     11.23537
_cell_angle_alpha  100.40255
_cell_angle_beta   100.40255
_cell_angle_gamma  90.00000
_cell_volume       178.82862
_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 0.31560 0.31560 0.63121 1.00000
  Ba2 Ba 0.68440 0.68440 0.36879 1.00000
  Ba3 Ba 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.09460 0.09460 0.18920 1.00000
  Tc2 Tc 0.90540 0.90540 0.81080 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.90512 0.40512 0.81024 1.00000
  O3 O 0.40512 0.90512 0.81024 1.00000
  O4 O 0.09488 0.59488 0.18976 1.00000
  O5 O 0.59488 0.09488 0.18976 1.00000
  O6 O 0.18948 0.18948 0.37896 1.00000
  O7 O 0.81052 0.81052 0.62104 1.00000
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