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Pm6Dy3Tm

Alexandria ALEX

Alex-ID: agm003570528 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pm6Dy3Tm
Alex-ID
agm003570528
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
668.59
ų
Cell a
6.3288
Å
Cell b
11.0841
Å
Cell c
11.0841
Å
α angle
120.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Dy3Tm
Pm
12.00 · 60.0%
Dy
6.00 · 30.0%
Tm
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
0.1428
eV/atom
Corrected total energy
-90.7162
eV
Raw total energy
-90.7162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
27.1226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_279_spg36

Decomposition

Pm3Dy5 Pm PmTm2

Computed at

2022-04-01 02:20:41.185266

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: agm003570528).

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 agm003570528
data_agm003570528
_cell_length_a     6.32880
_cell_length_b     11.08407
_cell_length_c     11.08407
_cell_angle_alpha  120.69641
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       668.58951
_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 0.04728 0.71244 0.62516 1.00000
  Pm2 Pm 0.54728 0.62516 0.71244 1.00000
  Pm3 Pm 0.35776 0.52102 0.94285 1.00000
  Pm4 Pm 0.85776 0.94285 0.52102 1.00000
  Pm5 Pm 0.39512 0.96225 0.03775 1.00000
  Pm6 Pm 0.65044 0.27851 0.72149 1.00000
  Pm7 Pm 0.15044 0.72149 0.27851 1.00000
  Pm8 Pm 0.89512 0.03775 0.96225 1.00000
  Pm9 Pm 0.35776 0.05715 0.47898 1.00000
  Pm10 Pm 0.85776 0.47898 0.05715 1.00000
  Pm11 Pm 0.04728 0.37484 0.28756 1.00000
  Pm12 Pm 0.54728 0.28756 0.37484 1.00000
  Dy1 Dy 0.46795 0.94531 0.71847 1.00000
  Dy2 Dy 0.96795 0.71847 0.94531 1.00000
  Dy3 Dy 0.07754 0.38636 0.61364 1.00000
  Dy4 Dy 0.57754 0.61364 0.38636 1.00000
  Dy5 Dy 0.96795 0.05469 0.28153 1.00000
  Dy6 Dy 0.46795 0.28153 0.05469 1.00000
  Tm1 Tm 0.11629 0.19653 0.80347 1.00000
  Tm2 Tm 0.61629 0.80347 0.19653 1.00000
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