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Tm5Tl2HgIr2

Alexandria ALEX

Alex-ID: agm005142895 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tm5Tl2HgIr2
Alex-ID
agm005142895
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
506.69
ų
Cell a
3.5756
Å
Cell b
11.9041
Å
Cell c
11.9041
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Tl2HgIr2
Tm
10.00 · 50.0%
Tl
4.00 · 20.0%
Hg
2.00 · 10.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-0.5458
eV/atom
Corrected total energy
-101.2616
eV
Raw total energy
-101.2616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Tm2TlIr TmHg

Computed at

2022-07-15 06:03:06.083934

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: agm005142895).

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 agm005142895
data_agm005142895
_cell_length_a     3.57563
_cell_length_b     11.90411
_cell_length_c     11.90411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.69469
_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
  Tm1 Tm 0.50000 0.20544 0.07724 1.00000
  Tm2 Tm 0.50000 0.79456 0.92276 1.00000
  Tm3 Tm 0.50000 0.07724 0.79456 1.00000
  Tm4 Tm 0.50000 0.70544 0.42276 1.00000
  Tm5 Tm 0.50000 0.92276 0.20544 1.00000
  Tm6 Tm 0.50000 0.29456 0.57724 1.00000
  Tm7 Tm 0.50000 0.57724 0.70544 1.00000
  Tm8 Tm 0.50000 0.42276 0.29456 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.67229 0.17229 1.00000
  Tl2 Tl 0.00000 0.32771 0.82771 1.00000
  Tl3 Tl 0.00000 0.17229 0.32771 1.00000
  Tl4 Tl 0.00000 0.82771 0.67229 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.13075 0.63075 1.00000
  Ir2 Ir 0.00000 0.86925 0.36925 1.00000
  Ir3 Ir 0.00000 0.63075 0.86925 1.00000
  Ir4 Ir 0.00000 0.36925 0.13075 1.00000
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