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Tm5ZrTl6

Alexandria ALEX

Alex-ID: agm006111728 · Space group: Cmmm (#65)

Basic Information

Formula
Tm5ZrTl6
Alex-ID
agm006111728
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
309.59
ų
Cell a
5.3340
Å
Cell b
7.3027
Å
Cell c
8.3712
Å
α angle
90.00
°
β angle
71.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5ZrTl6
Tl
6.00 · 50.0%
Tm
5.00 · 41.7%
Zr
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.2258
eV/atom
Corrected total energy
-47.8132
eV
Raw total energy
-47.8132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

TmTl3 Zr3Tl TmTl

Computed at

2023-09-19 15:47:12.075877

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: agm006111728).

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 agm006111728
data_agm006111728
_cell_length_a     5.33399
_cell_length_b     7.30271
_cell_length_c     8.37118
_cell_angle_alpha  90.00003
_cell_angle_beta   71.70226
_cell_angle_gamma  90.00023
_cell_volume       309.59160
_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 0.83436 0.75404 0.33097 1.00000
  Tl2 Tl 0.83436 0.24596 0.33097 1.00000
  Tl3 Tl 0.50000 0.25011 0.00000 1.00000
  Tl4 Tl 0.50000 0.74989 1.00000 1.00000
  Tl5 Tl 0.16564 0.75404 0.66903 1.00000
  Tl6 Tl 0.16564 0.24596 0.66903 1.00000
  Tm1 Tm 0.66851 0.50000 0.66301 1.00000
  Tm2 Tm 0.33688 0.00000 0.32572 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.66312 1.00000 0.67428 1.00000
  Tm5 Tm 0.33149 0.50000 0.33699 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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