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Pm3Dy8Tm

Alexandria ALEX

Alex-ID: agm005961487 · Space group: Immm (#71)

Basic Information

Formula
Pm3Dy8Tm
Alex-ID
agm005961487
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
415.69
ų
Cell a
8.6469
Å
Cell b
8.6470
Å
Cell c
8.6469
Å
α angle
97.28
°
β angle
136.11
°
γ angle
98.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy8Tm
Pm
3.00 · 25.0%
Dy
8.00 · 66.7%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3063
eV/atom
Formation energy
0.3011
eV/atom
Corrected total energy
-51.9398
eV
Raw total energy
-51.9398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
15.4760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

Pm2Dy7 DyTm5 Pm3Dy5

Computed at

2023-09-12 07:53:21

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: agm005961487).

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 agm005961487
data_agm005961487
_cell_length_a     8.64694
_cell_length_b     8.64698
_cell_length_c     8.64694
_cell_angle_alpha  97.28361
_cell_angle_beta   136.11126
_cell_angle_gamma  98.77361
_cell_volume       415.69346
_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 0.50000 0.75402 0.25402 1.00000
  Pm2 Pm 0.50000 0.24598 0.74598 1.00000
  Pm3 Pm 1.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.49653 0.24345 0.25309 1.00000
  Dy2 Dy 0.50347 0.75655 0.74692 1.00000
  Dy3 Dy 0.00964 0.75655 0.25308 1.00000
  Dy4 Dy 0.99037 0.24345 0.74691 1.00000
  Dy5 Dy 0.16706 0.41630 0.24921 1.00000
  Dy6 Dy 0.83293 0.08215 0.24924 1.00000
  Dy7 Dy 0.83291 0.58370 0.75076 1.00000
  Dy8 Dy 0.16709 0.91785 0.75079 1.00000
  Tm1 Tm 1.00000 0.00000 1.00000 1.00000
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