Navigation

HEAS Data Platform · Materials Science Database

Zr4Tc3

Alexandria ALEX

Alex-ID: agm005485641 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Zr4Tc3
Alex-ID
agm005485641
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.33
ų
Cell a
12.4550
Å
Cell b
12.4550
Å
Cell c
12.4550
Å
α angle
164.89
°
β angle
164.89
°
γ angle
21.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Tc3
Zr
4.00 · 57.1%
Tc
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1977
eV/atom
Formation energy
-0.1279
eV/atom
Corrected total energy
-66.1856
eV
Raw total energy
-66.1856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3976
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Zr5Tc4 Zr2Tc

Computed at

2023-03-18 03:51:03.097240

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: agm005485641).

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 agm005485641
data_agm005485641
_cell_length_a     12.45497
_cell_length_b     12.45497
_cell_length_c     12.45497
_cell_angle_alpha  164.88597
_cell_angle_beta   164.88597
_cell_angle_gamma  21.43737
_cell_volume       131.33444
_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
  Zr1 Zr 0.84893 0.84893 0.00000 1.00000
  Zr2 Zr 0.56582 0.56582 0.00000 1.00000
  Zr3 Zr 0.43418 0.43418 0.00000 1.00000
  Zr4 Zr 0.15107 0.15107 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.72112 0.72112 0.00000 1.00000
  Tc3 Tc 0.27888 0.27888 0.00000 1.00000
Get direct link