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Pm6TmTl4

Alexandria ALEX

Alex-ID: agm003662445 · Space group: I-42m (#121)

Basic Information

Formula
Pm6TmTl4
Alex-ID
agm003662445
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
362.39
ų
Cell a
9.6085
Å
Cell b
9.6085
Å
Cell c
9.6085
Å
α angle
57.76
°
β angle
140.06
°
γ angle
140.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6TmTl4
Pm
6.00 · 54.5%
Tm
1.00 · 9.1%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.1641
eV/atom
Corrected total energy
-44.2449
eV
Raw total energy
-44.2449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
9.9567
Total magnetisation
1.4341
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

Pm5Tl4 Pm3Tm2Tl3 Pm2Tl

Computed at

2022-04-08 12:52:15.155385

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: agm003662445).

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 agm003662445
data_agm003662445
_cell_length_a     9.60850
_cell_length_b     9.60850
_cell_length_c     9.60850
_cell_angle_alpha  57.76079
_cell_angle_beta   140.06093
_cell_angle_gamma  140.06093
_cell_volume       362.39402
_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
  Pm1 Pm 1.00000 0.91620 0.44111 1.00000
  Pm2 Pm 1.00000 0.44111 0.91620 1.00000
  Pm3 Pm 0.52491 0.08380 0.08380 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.47509 0.55889 0.55889 1.00000
  Pm6 Pm 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 1.00000 0.10869 0.62398 1.00000
  Tl2 Tl 0.48471 0.37602 0.37602 1.00000
  Tl3 Tl 1.00000 0.62398 0.10869 1.00000
  Tl4 Tl 0.51529 0.89131 0.89131 1.00000
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