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Pm12Dy2Tm5

Alexandria ALEX

Alex-ID: agm005673733 · Space group: C2/m (#12)

Basic Information

Formula
Pm12Dy2Tm5
Alex-ID
agm005673733
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
641.00
ų
Cell a
11.6325
Å
Cell b
11.6325
Å
Cell c
8.6971
Å
α angle
108.93
°
β angle
108.93
°
γ angle
35.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Dy2Tm5
Pm
12.00 · 63.2%
Dy
2.00 · 10.5%
Tm
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1416
eV/atom
Formation energy
0.1374
eV/atom
Corrected total energy
-85.9614
eV
Raw total energy
-85.9614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.6810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

Pm3Dy5 Pm PmTm2

Computed at

2023-06-28 21:53:45.205658

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: agm005673733).

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 agm005673733
data_agm005673733
_cell_length_a     11.63251
_cell_length_b     11.63251
_cell_length_c     8.69706
_cell_angle_alpha  108.93066
_cell_angle_beta   108.93066
_cell_angle_gamma  35.40159
_cell_volume       641.00078
_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 0.85543 0.85543 0.93429 1.00000
  Pm2 Pm 0.45304 0.94690 0.79349 1.00000
  Pm3 Pm 0.94690 0.45304 0.79349 1.00000
  Pm4 Pm 0.36249 0.85082 0.38481 1.00000
  Pm5 Pm 0.85082 0.36249 0.38481 1.00000
  Pm6 Pm 0.54810 0.54810 0.69347 1.00000
  Pm7 Pm 0.45190 0.45190 0.30653 1.00000
  Pm8 Pm 0.63751 0.14918 0.61519 1.00000
  Pm9 Pm 0.14918 0.63751 0.61519 1.00000
  Pm10 Pm 0.54696 0.05310 0.20651 1.00000
  Pm11 Pm 0.05310 0.54696 0.20651 1.00000
  Pm12 Pm 0.14457 0.14457 0.06571 1.00000
  Dy1 Dy 0.74333 0.25667 0.00000 1.00000
  Dy2 Dy 0.25667 0.74333 0.00000 1.00000
  Tm1 Tm 0.75073 0.75073 0.50687 1.00000
  Tm2 Tm 0.65072 0.65072 0.09614 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.34928 0.34928 0.90386 1.00000
  Tm5 Tm 0.24927 0.24927 0.49313 1.00000
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