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Sc3Tl3Zn

Alexandria ALEX

Alex-ID: agm005992134 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sc3Tl3Zn
Alex-ID
agm005992134
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
331.05
ų
Cell a
6.9036
Å
Cell b
6.9036
Å
Cell c
6.9476
Å
α angle
90.03
°
β angle
90.03
°
γ angle
88.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Tl3Zn
Sc
6.00 · 42.9%
Tl
6.00 · 42.9%
Zn
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-0.1892
eV/atom
Corrected total energy
-57.3923
eV
Raw total energy
-57.3923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
12.5063
Total magnetisation
1.3478
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Sc5Tl4Zn ScZn2 Tl

Computed at

2023-08-06 16:18:43.407724

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: agm005992134).

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 agm005992134
data_agm005992134
_cell_length_a     6.90361
_cell_length_b     6.90362
_cell_length_c     6.94765
_cell_angle_alpha  90.02735
_cell_angle_beta   90.02733
_cell_angle_gamma  88.77023
_cell_volume       331.04781
_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 0.99989 0.99989 0.77804 1.00000
  Sc2 Sc 0.49894 0.00098 0.23451 1.00000
  Sc3 Sc 0.00098 0.49894 0.23451 1.00000
  Sc4 Sc 0.50106 0.99902 0.76549 1.00000
  Sc5 Sc 0.99902 0.50106 0.76549 1.00000
  Sc6 Sc 0.00011 0.00011 0.22196 1.00000
  Tl1 Tl 0.26541 0.26541 0.50178 1.00000
  Tl2 Tl 0.26029 0.73971 0.50000 1.00000
  Tl3 Tl 0.73971 0.26029 0.50000 1.00000
  Tl4 Tl 0.31596 0.68404 1.00000 1.00000
  Tl5 Tl 0.68404 0.31596 0.00000 1.00000
  Tl6 Tl 0.73459 0.73459 0.49822 1.00000
  Zn1 Zn 0.25617 0.25617 0.99778 1.00000
  Zn2 Zn 0.74383 0.74383 0.00222 1.00000
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