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Pm6Tm8Zn

Alexandria ALEX

Alex-ID: agm072876445 · Space group: R-3 (#148)

Basic Information

Formula
Pm6Tm8Zn
Alex-ID
agm072876445
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
472.04
ų
Cell a
8.1250
Å
Cell b
8.1250
Å
Cell c
8.1250
Å
α angle
72.09
°
β angle
72.09
°
γ angle
72.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Tm8Zn
Pm
6.00 · 40.0%
Tm
8.00 · 53.3%
Zn
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
0.0588
eV/atom
Corrected total energy
-64.6725
eV
Raw total energy
-64.6725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.1872
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Tm2Zn PmTm2 Pm

Computed at

2024-10-08 15:19:18.076284

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: agm072876445).

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 agm072876445
data_agm072876445
_cell_length_a     8.12503
_cell_length_b     8.12503
_cell_length_c     8.12503
_cell_angle_alpha  72.09051
_cell_angle_beta   72.09051
_cell_angle_gamma  72.09051
_cell_volume       472.03637
_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 0.17502 0.61333 0.45150 1.00000
  Pm2 Pm 0.45150 0.17502 0.61333 1.00000
  Pm3 Pm 0.61333 0.45150 0.17502 1.00000
  Pm4 Pm 0.82498 0.38667 0.54850 1.00000
  Pm5 Pm 0.54850 0.82498 0.38667 1.00000
  Pm6 Pm 0.38667 0.54850 0.82498 1.00000
  Tm1 Tm 0.24653 0.24653 0.24653 1.00000
  Tm2 Tm 0.75347 0.75347 0.75347 1.00000
  Tm3 Tm 0.88375 0.04565 0.34694 1.00000
  Tm4 Tm 0.34694 0.88375 0.04565 1.00000
  Tm5 Tm 0.04565 0.34694 0.88375 1.00000
  Tm6 Tm 0.11625 0.95435 0.65306 1.00000
  Tm7 Tm 0.65306 0.11625 0.95435 1.00000
  Tm8 Tm 0.95435 0.65306 0.11625 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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