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Pm12Tm6In

Alexandria ALEX

Alex-ID: agm006111875 · Space group: R-3m (#166)

Basic Information

Formula
Pm12Tm6In
Alex-ID
agm006111875
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
629.56
ų
Cell a
8.6615
Å
Cell b
8.6615
Å
Cell c
8.6615
Å
α angle
97.87
°
β angle
97.87
°
γ angle
97.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Tm6In
Pm
12.00 · 63.2%
Tm
6.00 · 31.6%
In
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1503
eV/atom
Formation energy
0.0905
eV/atom
Corrected total energy
-84.8866
eV
Raw total energy
-84.8866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.4477
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

PmTm2 Pm3In Pm

Computed at

2023-08-25 19:56:31.706233

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: agm006111875).

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 agm006111875
data_agm006111875
_cell_length_a     8.66153
_cell_length_b     8.66153
_cell_length_c     8.66153
_cell_angle_alpha  97.86828
_cell_angle_beta   97.86829
_cell_angle_gamma  97.86828
_cell_volume       629.55650
_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 0.57823 0.17166 0.57796 1.00000
  Pm2 Pm 0.17166 0.57796 0.57823 1.00000
  Pm3 Pm 0.57796 0.57823 0.17166 1.00000
  Pm4 Pm 0.42177 0.82834 0.42204 1.00000
  Pm5 Pm 0.82834 0.42204 0.42177 1.00000
  Pm6 Pm 0.42204 0.42177 0.82834 1.00000
  Pm7 Pm 0.25923 0.00060 0.74067 1.00000
  Pm8 Pm 0.25933 0.74077 0.99940 1.00000
  Pm9 Pm 0.99940 0.25933 0.74077 1.00000
  Pm10 Pm 0.74077 0.99940 0.25933 1.00000
  Pm11 Pm 0.74067 0.25923 0.00060 1.00000
  Pm12 Pm 0.00060 0.74067 0.25923 1.00000
  Tm1 Tm 0.13623 0.13704 0.40517 1.00000
  Tm2 Tm 0.86296 0.59483 0.86377 1.00000
  Tm3 Tm 0.59483 0.86377 0.86296 1.00000
  Tm4 Tm 0.86377 0.86296 0.59483 1.00000
  Tm5 Tm 0.13704 0.40517 0.13623 1.00000
  Tm6 Tm 0.40517 0.13623 0.13704 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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