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PmDy5Er2Tm

Alexandria ALEX

Alex-ID: agm005167149 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PmDy5Er2Tm
Alex-ID
agm005167149
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
583.50
ų
Cell a
5.5673
Å
Cell b
10.2991
Å
Cell c
10.5698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy5Er2Tm
Pm
2.00 · 11.1%
Dy
10.00 · 55.6%
Er
4.00 · 22.2%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
0.1559
eV/atom
Corrected total energy
-79.9269
eV
Raw total energy
-79.9269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
28.0523
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Pm2Dy7 Pm2Dy5Er2 Dy7Er2 ErTm2

Computed at

2023-01-17 20:08:11.441454

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: agm005167149).

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 agm005167149
data_agm005167149
_cell_length_a     5.56730
_cell_length_b     10.29907
_cell_length_c     10.56984
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.68104
_cell_volume       583.49720
_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 0.79925 0.59851 0.51088 1.00000
  Pm2 Pm 0.20075 0.40149 0.01088 1.00000
  Dy1 Dy 0.39318 0.78636 0.02362 1.00000
  Dy2 Dy 0.71824 0.43647 0.80597 1.00000
  Dy3 Dy 0.47903 0.95807 0.73851 1.00000
  Dy4 Dy 0.30049 0.60098 0.70687 1.00000
  Dy5 Dy 0.98257 0.96514 0.52526 1.00000
  Dy6 Dy 0.60682 0.21364 0.52362 1.00000
  Dy7 Dy 0.28176 0.56353 0.30597 1.00000
  Dy8 Dy 0.52097 0.04193 0.23851 1.00000
  Dy9 Dy 0.69951 0.39902 0.20687 1.00000
  Dy10 Dy 0.01743 0.03486 0.02526 1.00000
  Er1 Er 0.88634 0.77267 0.81795 1.00000
  Er2 Er 0.10872 0.21744 0.73848 1.00000
  Er3 Er 0.11366 0.22733 0.31795 1.00000
  Er4 Er 0.89128 0.78256 0.23848 1.00000
  Tm1 Tm 0.58699 0.17398 0.95643 1.00000
  Tm2 Tm 0.41301 0.82602 0.45643 1.00000
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