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Pm7Dy12Tl

Alexandria ALEX

Alex-ID: agm005807915 · Space group: R-3 (#148)

Basic Information

Formula
Pm7Dy12Tl
Alex-ID
agm005807915
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
672.57
ų
Cell a
8.7572
Å
Cell b
8.7657
Å
Cell c
8.7641
Å
α angle
89.20
°
β angle
89.17
°
γ angle
89.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7Dy12Tl
Pm
7.00 · 35.0%
Dy
12.00 · 60.0%
Tl
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2239
eV/atom
Formation energy
0.1778
eV/atom
Corrected total energy
-87.3088
eV
Raw total energy
-87.3088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
35.9843
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

Pm2Dy7 Pm3Dy2Tl3 Pm3Dy5

Computed at

2023-07-16 06:17:39.837476

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: agm005807915).

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 agm005807915
data_agm005807915
_cell_length_a     8.75716
_cell_length_b     8.76567
_cell_length_c     8.76410
_cell_angle_alpha  89.19864
_cell_angle_beta   89.17196
_cell_angle_gamma  89.30660
_cell_volume       672.56987
_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 0.21473 0.62237 0.76573 1.00000
  Pm2 Pm 0.37748 0.23309 0.78514 1.00000
  Pm3 Pm 0.23411 0.78509 0.37812 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Pm5 Pm 0.76589 0.21491 0.62188 1.00000
  Pm6 Pm 0.62252 0.76691 0.21486 1.00000
  Pm7 Pm 0.78527 0.37763 0.23427 1.00000
  Dy1 Dy 0.00499 0.33483 0.88775 1.00000
  Dy2 Dy 0.66509 0.11312 0.99465 1.00000
  Dy3 Dy 0.46284 0.12280 0.34075 1.00000
  Dy4 Dy 0.87759 0.65889 0.53651 1.00000
  Dy5 Dy 0.11176 0.99474 0.66506 1.00000
  Dy6 Dy 0.65920 0.53647 0.87781 1.00000
  Dy7 Dy 0.34080 0.46353 0.12219 1.00000
  Dy8 Dy 0.88824 0.00526 0.33494 1.00000
  Dy9 Dy 0.12241 0.34111 0.46349 1.00000
  Dy10 Dy 0.53716 0.87720 0.65925 1.00000
  Dy11 Dy 0.33491 0.88688 0.00535 1.00000
  Dy12 Dy 0.99501 0.66517 0.11225 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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