Navigation

HEAS Data Platform · Materials Science Database

Ba3Tc4

Alexandria ALEX

Alex-ID: agm005485397 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba3Tc4
Alex-ID
agm005485397
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
197.34
ų
Cell a
16.1560
Å
Cell b
16.1560
Å
Cell c
16.1560
Å
α angle
167.51
°
β angle
167.51
°
γ angle
17.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Tc4
Ba
3.00 · 42.9%
Tc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.5980
eV/atom
Formation energy
0.5980
eV/atom
Corrected total energy
-43.0459
eV
Raw total energy
-43.0459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.0887
Total magnetisation
0.3946
μB

Additional Information

Prototype ID

A3B4_122_spg139

Decomposition

Tc Ba

Computed at

2023-03-19 12:13:37.555033

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: agm005485397).

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 agm005485397
data_agm005485397
_cell_length_a     16.15601
_cell_length_b     16.15601
_cell_length_c     16.15601
_cell_angle_alpha  167.50637
_cell_angle_beta   167.50637
_cell_angle_gamma  17.70402
_cell_volume       197.33714
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.68547 0.68547 0.00000 1.00000
  Ba3 Ba 0.31453 0.31453 0.00000 1.00000
  Tc1 Tc 0.89836 0.89836 0.00000 1.00000
  Tc2 Tc 0.10164 0.10164 0.00000 1.00000
  Tc3 Tc 0.58812 0.58812 0.00000 1.00000
  Tc4 Tc 0.41188 0.41188 0.00000 1.00000
Get direct link