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Pm11Dy4Tm9

Alexandria ALEX

Alex-ID: agm005752586 · Space group: Cmmm (#65)

Basic Information

Formula
Pm11Dy4Tm9
Alex-ID
agm005752586
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
780.70
ų
Cell a
3.6445
Å
Cell b
15.2631
Å
Cell c
15.2631
Å
α angle
113.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm11Dy4Tm9
Pm
11.00 · 45.8%
Dy
4.00 · 16.7%
Tm
9.00 · 37.5%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
0.0560
eV/atom
Corrected total energy
-109.5702
eV
Raw total energy
-109.5702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
29.9076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

Pm3Dy5 Pm PmTm2

Computed at

2023-07-11 04:42:01.907001

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: agm005752586).

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 agm005752586
data_agm005752586
_cell_length_a     3.64445
_cell_length_b     15.26312
_cell_length_c     15.26312
_cell_angle_alpha  113.14323
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       780.69729
_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 0.59424 0.95674 1.00000
  Pm2 Pm 0.00000 0.40576 0.04326 1.00000
  Pm3 Pm 0.00000 0.95674 0.59424 1.00000
  Pm4 Pm 0.00000 0.04326 0.40576 1.00000
  Pm5 Pm 0.00000 0.63198 0.36802 1.00000
  Pm6 Pm 0.00000 0.36802 0.63198 1.00000
  Pm7 Pm 0.00000 0.83966 0.16034 1.00000
  Pm8 Pm 0.00000 0.16034 0.83966 1.00000
  Pm9 Pm 0.00000 0.00000 0.00000 1.00000
  Pm10 Pm 0.00000 0.70807 0.70807 1.00000
  Pm11 Pm 0.00000 0.29193 0.29193 1.00000
  Dy1 Dy 0.50000 0.55520 0.75813 1.00000
  Dy2 Dy 0.50000 0.44480 0.24187 1.00000
  Dy3 Dy 0.50000 0.75813 0.55520 1.00000
  Dy4 Dy 0.50000 0.24187 0.44480 1.00000
  Tm1 Tm 0.50000 0.63109 0.16533 1.00000
  Tm2 Tm 0.50000 0.36891 0.83467 1.00000
  Tm3 Tm 0.50000 0.16533 0.63109 1.00000
  Tm4 Tm 0.50000 0.83467 0.36891 1.00000
  Tm5 Tm 0.50000 0.78665 0.93212 1.00000
  Tm6 Tm 0.50000 0.21335 0.06788 1.00000
  Tm7 Tm 0.50000 0.93212 0.78665 1.00000
  Tm8 Tm 0.50000 0.06788 0.21335 1.00000
  Tm9 Tm 0.50000 0.50000 0.50000 1.00000
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