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Pm2Dy5Tm2

Alexandria ALEX

Alex-ID: agm005563293 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Dy5Tm2
Alex-ID
agm005563293
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.67
ų
Cell a
5.7482
Å
Cell b
8.7076
Å
Cell c
9.4126
Å
α angle
40.67
°
β angle
72.22
°
γ angle
70.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy5Tm2
Pm
2.00 · 22.2%
Dy
5.00 · 55.6%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
0.1100
eV/atom
Corrected total energy
-40.4728
eV
Raw total energy
-40.4728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_296_spg12

Decomposition

Pm2Dy7 DyTm5 Pm3Dy5

Computed at

2023-06-03 04:41:16.484249

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: agm005563293).

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 agm005563293
data_agm005563293
_cell_length_a     5.74822
_cell_length_b     8.70756
_cell_length_c     9.41263
_cell_angle_alpha  40.67052
_cell_angle_beta   72.22097
_cell_angle_gamma  70.72696
_cell_volume       288.67089
_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 0.43623 0.33921 0.78832 1.00000
  Pm2 Pm 0.56377 0.66079 0.21168 1.00000
  Dy1 Dy 0.31866 0.00172 0.36096 1.00000
  Dy2 Dy 0.68134 0.99828 0.63904 1.00000
  Dy3 Dy 0.20851 0.65460 0.92838 1.00000
  Dy4 Dy 0.79149 0.34540 0.07162 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.10243 0.31670 0.47844 1.00000
  Tm2 Tm 0.89757 0.68330 0.52156 1.00000
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