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Pm2Dy12Tm5

Alexandria ALEX

Alex-ID: agm005665530 · Space group: P-1 (#2)

Basic Information

Formula
Pm2Dy12Tm5
Alex-ID
agm005665530
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
594.31
ų
Cell a
6.1250
Å
Cell b
12.7432
Å
Cell c
19.6600
Å
α angle
157.09
°
β angle
92.98
°
γ angle
85.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy12Tm5
Pm
2.00 · 10.5%
Dy
12.00 · 63.2%
Tm
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-86.7560
eV
Raw total energy
-86.7560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.0964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_344_spg2

Decomposition

Pm2Dy7 Dy5Tm DyTm5

Computed at

2023-06-26 03:37:33.041193

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: agm005665530).

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 agm005665530
data_agm005665530
_cell_length_a     6.12499
_cell_length_b     12.74321
_cell_length_c     19.66003
_cell_angle_alpha  157.09372
_cell_angle_beta   92.97651
_cell_angle_gamma  85.36237
_cell_volume       594.30521
_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 0.73613 0.10695 0.02682 1.00000
  Pm2 Pm 0.26387 0.89305 0.97318 1.00000
  Dy1 Dy 0.10497 0.15756 0.29000 1.00000
  Dy2 Dy 0.31545 0.47079 0.86734 1.00000
  Dy3 Dy 0.78991 0.68046 0.91974 1.00000
  Dy4 Dy 0.05381 0.58349 0.39797 1.00000
  Dy5 Dy 0.52653 0.79191 0.44896 1.00000
  Dy6 Dy 0.36923 0.05382 0.76341 1.00000
  Dy7 Dy 0.63077 0.94618 0.23659 1.00000
  Dy8 Dy 0.94619 0.41651 0.60203 1.00000
  Dy9 Dy 0.47347 0.20809 0.55104 1.00000
  Dy10 Dy 0.68455 0.52921 0.13266 1.00000
  Dy11 Dy 0.21009 0.31954 0.08026 1.00000
  Dy12 Dy 0.89503 0.84244 0.71000 1.00000
  Tm1 Tm 0.42070 0.62943 0.65562 1.00000
  Tm2 Tm 0.15663 0.73683 0.18405 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.84337 0.26317 0.81595 1.00000
  Tm5 Tm 0.57930 0.37057 0.34438 1.00000
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