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Tl4Mo5

Alexandria ALEX

Alex-ID: agm005502009 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl4Mo5
Alex-ID
agm005502009
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
182.88
ų
Cell a
6.9067
Å
Cell b
6.9067
Å
Cell c
6.9067
Å
α angle
95.38
°
β angle
95.38
°
γ angle
144.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Mo5
Tl
4.00 · 44.4%
Mo
5.00 · 55.6%

Energy & Stability

Energy above hull
0.6769
eV/atom
Formation energy
0.6769
eV/atom
Corrected total energy
-57.5287
eV
Raw total energy
-57.5287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Mo Tl

Computed at

2023-03-19 14:07:37.041784

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: agm005502009).

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 agm005502009
data_agm005502009
_cell_length_a     6.90673
_cell_length_b     6.90673
_cell_length_c     6.90673
_cell_angle_alpha  95.38205
_cell_angle_beta   95.38205
_cell_angle_gamma  144.33179
_cell_volume       182.87973
_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
  Tl1 Tl 0.31497 0.00000 0.31497 1.00000
  Tl2 Tl 0.68503 0.00000 0.68503 1.00000
  Tl3 Tl 0.00000 0.68503 0.68503 1.00000
  Tl4 Tl 0.00000 0.31497 0.31497 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.36049 0.63951 0.00000 1.00000
  Mo3 Mo 0.63951 0.36049 0.00000 1.00000
  Mo4 Mo 0.63951 0.63951 0.27903 1.00000
  Mo5 Mo 0.36049 0.36049 0.72097 1.00000
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