Navigation

HEAS Data Platform · Materials Science Database

Mn4Tl5

Alexandria ALEX

Alex-ID: agm005504610 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn4Tl5
Alex-ID
agm005504610
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
201.64
ų
Cell a
7.0420
Å
Cell b
7.0420
Å
Cell c
7.0420
Å
α angle
95.96
°
β angle
95.96
°
γ angle
142.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Tl5
Mn
4.00 · 44.4%
Tl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.5062
eV/atom
Formation energy
0.5062
eV/atom
Corrected total energy
-43.9536
eV
Raw total energy
-43.9536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.2050
Total magnetisation
15.7676
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Tl Mn

Computed at

2023-03-19 13:49:40.940125

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: agm005504610).

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 agm005504610
data_agm005504610
_cell_length_a     7.04200
_cell_length_b     7.04200
_cell_length_c     7.04200
_cell_angle_alpha  95.95632
_cell_angle_beta   95.95632
_cell_angle_gamma  142.41594
_cell_volume       201.63833
_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
  Mn1 Mn 0.35748 0.00000 0.35748 1.00000
  Mn2 Mn 0.64252 0.00000 0.64252 1.00000
  Mn3 Mn 0.00000 0.64252 0.64252 1.00000
  Mn4 Mn 0.00000 0.35748 0.35748 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.32698 0.67302 0.00000 1.00000
  Tl3 Tl 0.67302 0.32698 0.00000 1.00000
  Tl4 Tl 0.67302 0.67302 0.34603 1.00000
  Tl5 Tl 0.32698 0.32698 0.65397 1.00000
Get direct link