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Pm2Dy4Tl

Alexandria ALEX

Alex-ID: agm003442964 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm2Dy4Tl
Alex-ID
agm003442964
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
437.98
ų
Cell a
5.8137
Å
Cell b
6.7071
Å
Cell c
11.6592
Å
α angle
90.00
°
β angle
105.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy4Tl
Pm
4.00 · 28.6%
Dy
8.00 · 57.1%
Tl
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
-0.0060
eV/atom
Corrected total energy
-60.6493
eV
Raw total energy
-60.6493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
16.7505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_921_spg11

Decomposition

Pm2Dy7 Pm3Dy2Tl3 Pm3Dy5

Computed at

2022-02-18 19:13:01.327598

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: agm003442964).

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 agm003442964
data_agm003442964
_cell_length_a     5.81367
_cell_length_b     6.70714
_cell_length_c     11.65916
_cell_angle_alpha  90.00000
_cell_angle_beta   105.55445
_cell_angle_gamma  90.00000
_cell_volume       437.97613
_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 0.56051 0.75000 0.02464 1.00000
  Pm2 Pm 0.43949 0.25000 0.97536 1.00000
  Pm3 Pm 0.26490 0.25000 0.42917 1.00000
  Pm4 Pm 0.73510 0.75000 0.57083 1.00000
  Dy1 Dy 0.62696 0.49115 0.28720 1.00000
  Dy2 Dy 0.97513 0.75000 0.86887 1.00000
  Dy3 Dy 0.02487 0.25000 0.13113 1.00000
  Dy4 Dy 0.62696 0.00885 0.28720 1.00000
  Dy5 Dy 0.85280 0.25000 0.56882 1.00000
  Dy6 Dy 0.37304 0.99115 0.71280 1.00000
  Dy7 Dy 0.37304 0.50885 0.71280 1.00000
  Dy8 Dy 0.14720 0.75000 0.43118 1.00000
  Tl1 Tl 0.12632 0.75000 0.16006 1.00000
  Tl2 Tl 0.87368 0.25000 0.83994 1.00000
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