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Pm4Dy2Tl

Alexandria ALEX

Alex-ID: agm005999847 · Space group: Cc (#9)

Basic Information

Formula
Pm4Dy2Tl
Alex-ID
agm005999847
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
442.83
ų
Cell a
6.6881
Å
Cell b
6.6874
Å
Cell c
12.2778
Å
α angle
97.03
°
β angle
96.98
°
γ angle
123.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Dy2Tl
Pm
8.00 · 57.1%
Dy
4.00 · 28.6%
Tl
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.0575
eV/atom
Corrected total energy
-61.9573
eV
Raw total energy
-61.9573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
14.6195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2695_spg43

Decomposition

Pm3Dy5 Pm2Tl Pm

Computed at

2023-10-19 23:41:19

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: agm005999847).

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 agm005999847
data_agm005999847
_cell_length_a     6.68809
_cell_length_b     6.68739
_cell_length_c     12.27775
_cell_angle_alpha  97.03122
_cell_angle_beta   96.98280
_cell_angle_gamma  123.43197
_cell_volume       442.82556
_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 0.04005 0.70529 0.79394 1.00000
  Pm2 Pm 0.67019 0.18658 0.92363 1.00000
  Pm3 Pm 0.91515 0.24789 0.20622 1.00000
  Pm4 Pm 0.43658 0.42001 0.42364 1.00000
  Pm5 Pm 0.98775 0.01958 0.57565 1.00000
  Pm6 Pm 0.26950 0.73810 0.07562 1.00000
  Pm7 Pm 0.95558 0.79015 0.29406 1.00000
  Pm8 Pm 0.49787 0.66505 0.70625 1.00000
  Dy1 Dy 0.52929 0.93637 0.36597 1.00000
  Dy2 Dy 0.55516 0.16109 0.63295 1.00000
  Dy3 Dy 0.18672 0.27930 0.86606 1.00000
  Dy4 Dy 0.41168 0.30610 0.13301 1.00000
  Tl1 Tl 0.01890 0.52548 0.50151 1.00000
  Tl2 Tl 0.77557 0.76902 0.00150 1.00000
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