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Mg5Sc6Tl

Alexandria ALEX

Alex-ID: agm063064477 · Space group: Immm (#71)

Basic Information

Formula
Mg5Sc6Tl
Alex-ID
agm063064477
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
276.16
ų
Cell a
8.7856
Å
Cell b
8.7856
Å
Cell c
8.7856
Å
α angle
146.47
°
β angle
131.93
°
γ angle
59.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Sc6Tl
Mg
5.00 · 41.7%
Sc
6.00 · 50.0%
Tl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.1030
eV/atom
Corrected total energy
-49.5642
eV
Raw total energy
-49.5642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0362
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Mg3Sc4Tl MgSc

Computed at

2024-12-08 15:27:53

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: agm063064477).

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 agm063064477
data_agm063064477
_cell_length_a     8.78563
_cell_length_b     8.78563
_cell_length_c     8.78563
_cell_angle_alpha  146.46937
_cell_angle_beta   131.92886
_cell_angle_gamma  59.88097
_cell_volume       276.16052
_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
  Mg1 Mg 0.66943 0.66943 0.00000 1.00000
  Mg2 Mg 0.83296 0.33296 0.50000 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Mg4 Mg 0.16704 0.66704 0.50000 1.00000
  Mg5 Mg 0.33057 0.33057 0.00000 1.00000
  Sc1 Sc 0.08022 0.83222 0.24800 1.00000
  Sc2 Sc 0.58421 0.83222 0.75200 1.00000
  Sc3 Sc 0.24585 0.50000 0.74585 1.00000
  Sc4 Sc 0.75415 0.50000 0.25415 1.00000
  Sc5 Sc 0.41579 0.16778 0.24800 1.00000
  Sc6 Sc 0.91978 0.16778 0.75200 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
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