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Pm2Pr6Dy3Tl

Alexandria ALEX

Alex-ID: agm004650776 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr6Dy3Tl
Alex-ID
agm004650776
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.04
ų
Cell a
6.2714
Å
Cell b
6.2714
Å
Cell c
11.9768
Å
α angle
95.03
°
β angle
95.03
°
γ angle
120.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr6Dy3Tl
Pm
2.00 · 16.7%
Pr
6.00 · 50.0%
Dy
3.00 · 25.0%
Tl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-0.0197
eV/atom
Corrected total energy
-54.6192
eV
Raw total energy
-54.6192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
14.0352
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

PmPr3Dy4 Pm3PrDy4 Pr5Tl3 Pr

Computed at

2022-06-28 21:58:10.610855

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: agm004650776).

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 agm004650776
data_agm004650776
_cell_length_a     6.27143
_cell_length_b     6.27143
_cell_length_c     11.97675
_cell_angle_alpha  95.03369
_cell_angle_beta   95.03369
_cell_angle_gamma  120.13585
_cell_volume       401.03878
_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 0.33366 0.66634 0.00000 1.00000
  Pm2 Pm 0.66634 0.33366 0.00000 1.00000
  Pr1 Pr 0.91654 0.58982 0.74924 1.00000
  Pr2 Pr 0.75729 0.75729 0.25178 1.00000
  Pr3 Pr 0.08346 0.41018 0.25076 1.00000
  Pr4 Pr 0.58982 0.91654 0.74924 1.00000
  Pr5 Pr 0.24271 0.24271 0.74822 1.00000
  Pr6 Pr 0.41018 0.08346 0.25076 1.00000
  Dy1 Dy 0.16734 0.83266 0.50000 1.00000
  Dy2 Dy 0.83266 0.16734 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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