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Pm12NdTm6

Alexandria ALEX

Alex-ID: agm006115502 · Space group: R-3m (#166)

Basic Information

Formula
Pm12NdTm6
Alex-ID
agm006115502
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
652.52
ų
Cell a
8.7970
Å
Cell b
8.7970
Å
Cell c
8.7970
Å
α angle
99.01
°
β angle
99.01
°
γ angle
99.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12NdTm6
Pm
12.00 · 63.2%
Nd
1.00 · 5.3%
Tm
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1977
eV/atom
Formation energy
0.1933
eV/atom
Corrected total energy
-84.9362
eV
Raw total energy
-84.9362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.5358
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Pm Pm2Nd PmTm2

Computed at

2023-09-04 00:23:46.438672

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: agm006115502).

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 agm006115502
data_agm006115502
_cell_length_a     8.79695
_cell_length_b     8.79695
_cell_length_c     8.79695
_cell_angle_alpha  99.00968
_cell_angle_beta   99.00967
_cell_angle_gamma  99.00968
_cell_volume       652.52114
_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 0.75821 0.24179 0.50000 1.00000
  Pm2 Pm 0.35397 0.08153 0.35397 1.00000
  Pm3 Pm 0.35397 0.35397 0.08153 1.00000
  Pm4 Pm 0.91847 0.64603 0.64603 1.00000
  Pm5 Pm 0.64603 0.64603 0.91847 1.00000
  Pm6 Pm 0.64603 0.91847 0.64603 1.00000
  Pm7 Pm 0.50000 0.75821 0.24179 1.00000
  Pm8 Pm 0.24179 0.50000 0.75821 1.00000
  Pm9 Pm 0.24179 0.75821 0.50000 1.00000
  Pm10 Pm 0.50000 0.24179 0.75821 1.00000
  Pm11 Pm 0.75821 0.50000 0.24179 1.00000
  Pm12 Pm 0.08153 0.35397 0.35397 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.89964 0.33718 0.89964 1.00000
  Tm2 Tm 0.89964 0.89964 0.33718 1.00000
  Tm3 Tm 0.33718 0.89964 0.89964 1.00000
  Tm4 Tm 0.10036 0.10036 0.66282 1.00000
  Tm5 Tm 0.10036 0.66282 0.10036 1.00000
  Tm6 Tm 0.66282 0.10036 0.10036 1.00000
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