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Pm4Dy8Tm3

Alexandria ALEX

Alex-ID: agm005707154 · Space group: R-3m (#166)

Basic Information

Formula
Pm4Dy8Tm3
Alex-ID
agm005707154
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
490.16
ų
Cell a
6.9295
Å
Cell b
6.9295
Å
Cell c
12.4477
Å
α angle
73.84
°
β angle
73.84
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Dy8Tm3
Pm
4.00 · 26.7%
Dy
8.00 · 53.3%
Tm
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1300
eV/atom
Formation energy
0.1237
eV/atom
Corrected total energy
-67.3910
eV
Raw total energy
-67.3910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Pm2Dy7 DyTm5 Pm3Dy5

Computed at

2023-06-29 18:33:34.302553

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: agm005707154).

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 agm005707154
data_agm005707154
_cell_length_a     6.92947
_cell_length_b     6.92947
_cell_length_c     12.44768
_cell_angle_alpha  73.83848
_cell_angle_beta   73.83849
_cell_angle_gamma  59.99998
_cell_volume       490.16494
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.33646 0.33646 0.99061 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.66354 0.66354 0.00939 1.00000
  Dy1 Dy 0.24445 0.24445 0.26665 1.00000
  Dy2 Dy 0.24663 0.74951 0.25434 1.00000
  Dy3 Dy 0.74951 0.74951 0.25434 1.00000
  Dy4 Dy 0.74951 0.24663 0.25434 1.00000
  Dy5 Dy 0.75555 0.75555 0.73335 1.00000
  Dy6 Dy 0.75337 0.25049 0.74566 1.00000
  Dy7 Dy 0.25049 0.25049 0.74566 1.00000
  Dy8 Dy 0.25049 0.75337 0.74566 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
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