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Pm5Dy8Tm

Alexandria ALEX

Alex-ID: agm006113669 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Dy8Tm
Alex-ID
agm006113669
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
464.61
ų
Cell a
8.6209
Å
Cell b
8.4776
Å
Cell c
8.6209
Å
α angle
114.50
°
β angle
98.08
°
γ angle
117.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Dy8Tm
Pm
5.00 · 35.7%
Dy
8.00 · 57.1%
Tm
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1851
eV/atom
Formation energy
0.1789
eV/atom
Corrected total energy
-62.5494
eV
Raw total energy
-62.5494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
19.4781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_130_spg5

Decomposition

DyTm5 Pm3Dy5 PmTm2

Computed at

2023-08-11 06:29:49.368070

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: agm006113669).

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 agm006113669
data_agm006113669
_cell_length_a     8.62086
_cell_length_b     8.47760
_cell_length_c     8.62094
_cell_angle_alpha  114.50097
_cell_angle_beta   98.07942
_cell_angle_gamma  117.34090
_cell_volume       464.61278
_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 0.12936 0.26995 0.17677 1.00000
  Pm2 Pm 0.71206 0.85466 0.17812 1.00000
  Pm3 Pm 0.90681 0.73005 0.85940 1.00000
  Pm4 Pm 0.51790 0.00002 0.51787 1.00000
  Pm5 Pm 0.32346 0.14534 0.85740 1.00000
  Dy1 Dy 0.24031 0.64369 0.02741 1.00000
  Dy2 Dy 0.97238 0.16659 0.66998 1.00000
  Dy3 Dy 0.53171 0.16631 0.22973 1.00000
  Dy4 Dy 0.79546 0.35599 0.00843 1.00000
  Dy5 Dy 0.65244 0.64401 0.43947 1.00000
  Dy6 Dy 0.50338 0.83341 0.80577 1.00000
  Dy7 Dy 0.38372 0.35632 0.59663 1.00000
  Dy8 Dy 0.06344 0.83369 0.36541 1.00000
  Tm1 Tm 0.01759 0.49999 0.51760 1.00000
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