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BaZrTc2

Alexandria ALEX

Alex-ID: agm002906826 · Space group: I4_1/amd (#141)

Basic Information

Formula
BaZrTc2
Alex-ID
agm002906826
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
230.89
ų
Cell a
5.0309
Å
Cell b
5.0309
Å
Cell c
9.7916
Å
α angle
75.11
°
β angle
75.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZrTc2
Ba
2.00 · 25.0%
Zr
2.00 · 25.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
1.1529
eV/atom
Formation energy
0.9192
eV/atom
Corrected total energy
-55.0523
eV
Raw total energy
-55.0522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

ZrTc2 Ba

Computed at

2017-03-19 23:39:18

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: agm002906826).

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 agm002906826
data_agm002906826
_cell_length_a     5.03087
_cell_length_b     5.03087
_cell_length_c     9.79157
_cell_angle_alpha  75.11392
_cell_angle_beta   75.11392
_cell_angle_gamma  90.00000
_cell_volume       230.88683
_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 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.37501 0.12500 0.25000 1.00000
  Tc2 Tc 0.37499 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.62499 0.75000 1.00000
  Tc4 Tc 0.87500 0.62501 0.75000 1.00000
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