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Zr3U2Tc7

Alexandria ALEX

Alex-ID: agm024496995 · Space group: R-3m (#166)

Basic Information

Formula
Zr3U2Tc7
Alex-ID
agm024496995
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
220.05
ų
Cell a
8.5658
Å
Cell b
8.5658
Å
Cell c
8.5658
Å
α angle
38.62
°
β angle
38.62
°
γ angle
38.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3U2Tc7
Zr
3.00 · 25.0%
U
2.00 · 16.7%
Tc
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.1522
eV/atom
Corrected total energy
-122.6096
eV
Raw total energy
-122.6096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_78_spg166

Decomposition

ZrTc2 U2Tc

Computed at

2025-05-17 18:11:51

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: agm024496995).

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 agm024496995
data_agm024496995
_cell_length_a     8.56577
_cell_length_b     8.56577
_cell_length_c     8.56577
_cell_angle_alpha  38.62180
_cell_angle_beta   38.62180
_cell_angle_gamma  38.62180
_cell_volume       220.04880
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.14277 0.14277 0.14277 1.00000
  Zr3 Zr 0.85723 0.85723 0.85723 1.00000
  U1 U 0.33436 0.33436 0.33436 1.00000
  U2 U 0.66564 0.66564 0.66564 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.07993 0.58539 0.58539 1.00000
  Tc3 Tc 0.58539 0.58539 0.07993 1.00000
  Tc4 Tc 0.58539 0.07993 0.58539 1.00000
  Tc5 Tc 0.92007 0.41461 0.41461 1.00000
  Tc6 Tc 0.41461 0.92007 0.41461 1.00000
  Tc7 Tc 0.41461 0.41461 0.92007 1.00000
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