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Zr3U2Tl3

Alexandria ALEX

Alex-ID: agm009359042 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Zr3U2Tl3
Alex-ID
agm009359042
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.72
ų
Cell a
10.5877
Å
Cell b
10.5877
Å
Cell c
4.9693
Å
α angle
79.90
°
β angle
79.90
°
γ angle
20.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3U2Tl3
Zr
3.00 · 37.5%
U
2.00 · 25.0%
Tl
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1601
eV/atom
Formation energy
0.0983
eV/atom
Corrected total energy
-54.5330
eV
Raw total energy
-54.5330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
11.2277
Total magnetisation
0.4638
μB

Additional Information

Prototype ID

A2B3C3_229_spg2

Decomposition

Tl U Zr3Tl

Computed at

2024-03-19 19:56:16

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: agm009359042).

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 agm009359042
data_agm009359042
_cell_length_a     10.58771
_cell_length_b     10.58771
_cell_length_c     4.96928
_cell_angle_alpha  79.89786
_cell_angle_beta   79.89786
_cell_angle_gamma  20.02707
_cell_volume       187.72052
_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 0.37894 0.37894 0.67361 1.00000
  Zr2 Zr 0.62106 0.62106 0.32639 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  U1 U 0.24627 0.24627 0.17621 1.00000
  U2 U 0.75373 0.75373 0.82379 1.00000
  Tl1 Tl 0.87307 0.87307 0.18198 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.12693 0.12693 0.81802 1.00000
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