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Pm2Dy6Tl

Alexandria ALEX

Alex-ID: agm003486773 · Space group: Immm (#71)

Basic Information

Formula
Pm2Dy6Tl
Alex-ID
agm003486773
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
285.56
ų
Cell a
3.5106
Å
Cell b
10.1976
Å
Cell c
9.6271
Å
α angle
121.98
°
β angle
100.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy6Tl
Pm
2.00 · 22.2%
Dy
6.00 · 66.7%
Tl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
0.0006
eV/atom
Corrected total energy
-39.4848
eV
Raw total energy
-39.4848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_673_spg71

Decomposition

Pm2Dy7 PmDy8 Pm3Dy2Tl3

Computed at

2022-04-24 19:02:02.206618

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: agm003486773).

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 agm003486773
data_agm003486773
_cell_length_a     3.51055
_cell_length_b     10.19759
_cell_length_c     9.62707
_cell_angle_alpha  121.98050
_cell_angle_beta   100.45874
_cell_angle_gamma  90.00000
_cell_volume       285.56161
_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 0.15300 0.65316 0.30632 1.00000
  Pm2 Pm 0.84700 0.34684 0.69368 1.00000
  Dy1 Dy 0.17745 0.33919 0.35356 1.00000
  Dy2 Dy 0.82255 0.98563 0.64644 1.00000
  Dy3 Dy 0.82255 0.66081 0.64644 1.00000
  Dy4 Dy 0.50000 0.30260 1.00000 1.00000
  Dy5 Dy 0.17745 0.01437 0.35356 1.00000
  Dy6 Dy 0.50000 0.69740 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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