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BaZrTc4

Alexandria ALEX

Alex-ID: agm005455144 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
BaZrTc4
Alex-ID
agm005455144
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
115.05
ų
Cell a
5.4593
Å
Cell b
5.4593
Å
Cell c
5.4593
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZrTc4
Ba
1.00 · 16.7%
Zr
1.00 · 16.7%
Tc
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6505
eV/atom
Formation energy
0.4808
eV/atom
Corrected total energy
-49.0498
eV
Raw total energy
-49.0498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4409
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Zr5Tc24 ZrTc2 Ba

Computed at

2023-03-22 04:02:13.936825

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: agm005455144).

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 agm005455144
data_agm005455144
_cell_length_a     5.45927
_cell_length_b     5.45927
_cell_length_c     5.45927
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       115.05025
_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
  Zr1 Zr 0.75000 0.75000 0.75000 1.00000
  Tc1 Tc 0.87280 0.37573 0.37573 1.00000
  Tc2 Tc 0.37573 0.37573 0.87280 1.00000
  Tc3 Tc 0.37573 0.87280 0.37573 1.00000
  Tc4 Tc 0.37573 0.37573 0.37573 1.00000
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