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Zr2ScTl

Alexandria ALEX

Alex-ID: agm005649317 · Space group: Cmcm (#63)

Basic Information

Formula
Zr2ScTl
Alex-ID
agm005649317
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
191.49
ų
Cell a
3.8990
Å
Cell b
4.6068
Å
Cell c
10.9089
Å
α angle
102.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2ScTl
Zr
4.00 · 50.0%
Sc
2.00 · 25.0%
Tl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.1203
eV/atom
Corrected total energy
-52.5505
eV
Raw total energy
-52.5505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
7.2248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5862_spg6

Decomposition

Sc2Tl Zr Zr3Tl

Computed at

2023-07-13 11:41:16.193872

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: agm005649317).

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 agm005649317
data_agm005649317
_cell_length_a     3.89903
_cell_length_b     4.60679
_cell_length_c     10.90892
_cell_angle_alpha  102.24512
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.48822
_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 0.75000 0.44519 0.88755 1.00000
  Zr2 Zr 0.25000 0.55481 0.11245 1.00000
  Zr3 Zr 0.25000 0.94723 0.89146 1.00000
  Zr4 Zr 0.75000 0.05277 0.10854 1.00000
  Sc1 Sc 0.25000 0.30816 0.61514 1.00000
  Sc2 Sc 0.75000 0.69184 0.38486 1.00000
  Tl1 Tl 0.75000 0.83251 0.66357 1.00000
  Tl2 Tl 0.25000 0.16749 0.33643 1.00000
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