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Pm2Dy2Tm

Alexandria ALEX

Alex-ID: agm012030438 · Space group: R-3m (#166)

Basic Information

Formula
Pm2Dy2Tm
Alex-ID
agm012030438
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
161.53
ų
Cell a
14.6959
Å
Cell b
14.6959
Å
Cell c
14.6959
Å
α angle
13.99
°
β angle
13.99
°
γ angle
13.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy2Tm
Pm
2.00 · 40.0%
Dy
2.00 · 40.0%
Tm
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-23.0892
eV
Raw total energy
-23.0892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_391_spg12

Decomposition

Pm3Dy5 Pm PmTm2

Computed at

2025-04-16 03:35:31

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: agm012030438).

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 agm012030438
data_agm012030438
_cell_length_a     14.69592
_cell_length_b     14.69592
_cell_length_c     14.69592
_cell_angle_alpha  13.99389
_cell_angle_beta   13.99389
_cell_angle_gamma  13.99389
_cell_volume       161.53007
_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 0.20103 0.20103 0.20103 1.00000
  Pm2 Pm 0.79897 0.79897 0.79897 1.00000
  Dy1 Dy 0.60162 0.60162 0.60162 1.00000
  Dy2 Dy 0.39838 0.39838 0.39838 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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