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ZrSc2Tl3

Alexandria ALEX

Alex-ID: agm019296386 · Space group: Cmmm (#65)

Basic Information

Formula
ZrSc2Tl3
Alex-ID
agm019296386
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
277.54
ų
Cell a
7.2840
Å
Cell b
7.2840
Å
Cell c
8.6870
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc2Tl3
Zr
2.00 · 16.7%
Sc
4.00 · 33.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-0.1867
eV/atom
Corrected total energy
-58.8599
eV
Raw total energy
-58.8599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
9.8954
Total magnetisation
1.3594
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

ScTl Tl Zr3Tl

Computed at

2025-04-14 07:30:17

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: agm019296386).

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 agm019296386
data_agm019296386
_cell_length_a     7.28401
_cell_length_b     7.28401
_cell_length_c     8.68700
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.97460
_cell_volume       277.54251
_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 0.83077 0.16923 0.00000 1.00000
  Zr2 Zr 0.16923 0.83077 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.83462 0.16538 0.50000 1.00000
  Sc4 Sc 0.16538 0.83462 0.50000 1.00000
  Tl1 Tl 0.33386 0.66614 0.74790 1.00000
  Tl2 Tl 0.00000 0.00000 0.24998 1.00000
  Tl3 Tl 0.66614 0.33386 0.25210 1.00000
  Tl4 Tl 0.33386 0.66614 0.25210 1.00000
  Tl5 Tl 0.66614 0.33386 0.74790 1.00000
  Tl6 Tl 0.00000 0.00000 0.75002 1.00000
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