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BaTc2

Alexandria ALEX

Alex-ID: agm005463573 · Space group: Cmcm (#63)

Basic Information

Formula
BaTc2
Alex-ID
agm005463573
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
157.63
ų
Cell a
7.4269
Å
Cell b
7.4269
Å
Cell c
5.8709
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTc2
Ba
2.00 · 33.3%
Tc
4.00 · 66.7%

Energy & Stability

Energy above hull
0.9563
eV/atom
Formation energy
0.9563
eV/atom
Corrected total energy
-39.5714
eV
Raw total energy
-39.5714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
4.2275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2531_spg63

Decomposition

Tc Ba

Computed at

2023-03-22 00:36:22.501229

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: agm005463573).

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 agm005463573
data_agm005463573
_cell_length_a     7.42686
_cell_length_b     7.42686
_cell_length_c     5.87089
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.87116
_cell_volume       157.63157
_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 0.64377 0.35623 0.75000 1.00000
  Ba2 Ba 0.35623 0.64377 0.25000 1.00000
  Tc1 Tc 0.95540 0.04460 0.75000 1.00000
  Tc2 Tc 0.35941 0.64059 0.75000 1.00000
  Tc3 Tc 0.64059 0.35941 0.25000 1.00000
  Tc4 Tc 0.04460 0.95540 0.25000 1.00000
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