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ScTlZn

Alexandria ALEX

Alex-ID: agm003143003 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
ScTlZn
Alex-ID
agm003143003
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
126.40
ų
Cell a
4.6048
Å
Cell b
5.7546
Å
Cell c
5.7553
Å
α angle
72.77
°
β angle
66.42
°
γ angle
66.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTlZn
Sc
2.00 · 33.3%
Zn
2.00 · 33.3%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.1938
eV/atom
Corrected total energy
-21.1146
eV
Raw total energy
-21.1146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1591
eV
DOS at Fermi level
4.1690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_75_spg12

Decomposition

Sc5Tl4Zn ScZn2 Tl

Computed at

2015-04-24 06:09:49

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: agm003143003).

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 agm003143003
data_agm003143003
_cell_length_a     4.60475
_cell_length_b     5.75455
_cell_length_c     5.75534
_cell_angle_alpha  72.77368
_cell_angle_beta   66.41880
_cell_angle_gamma  66.41213
_cell_volume       126.40124
_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
  Sc1 Sc 0.66132 0.84694 0.30571 1.00000
  Sc2 Sc 0.65789 0.35031 0.80923 1.00000
  Zn1 Zn 0.99158 0.31784 0.17429 1.00000
  Zn2 Zn 0.99162 0.71504 0.77711 1.00000
  Tl1 Tl 0.32717 0.94527 0.87586 1.00000
  Tl2 Tl 0.32701 0.41747 0.40387 1.00000
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