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HEAS Data Platform · Materials Science Database

Sc2MnTl

Alexandria ALEX

Alex-ID: agm002885993 · Space group: I-42d (#122)

Basic Information

Formula
Sc2MnTl
Alex-ID
agm002885993
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
163.89
ų
Cell a
7.5715
Å
Cell b
7.5715
Å
Cell c
6.0694
Å
α angle
51.41
°
β angle
51.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2MnTl
Sc
4.00 · 50.0%
Tl
2.00 · 25.0%
Mn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5851
eV/atom
Formation energy
0.3583
eV/atom
Corrected total energy
-45.5316
eV
Raw total energy
-45.5316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
11.4502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Sc2Tl Sc5Tl4 ScMn2

Computed at

2016-01-07 04:44:02

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: agm002885993).

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 agm002885993
data_agm002885993
_cell_length_a     7.57148
_cell_length_b     7.57148
_cell_length_c     6.06936
_cell_angle_alpha  51.40977
_cell_angle_beta   51.40977
_cell_angle_gamma  90.00000
_cell_volume       163.89473
_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 0.56186 0.12500 0.25000 1.00000
  Sc2 Sc 0.18814 0.62500 0.25000 1.00000
  Sc3 Sc 0.37500 0.43814 0.75000 1.00000
  Sc4 Sc 0.87500 0.81186 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
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