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Dy3(TmPb2)2

Alexandria ALEX

Alex-ID: agm005685642 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(TmPb2)2
Alex-ID
agm005685642
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.29
ų
Cell a
4.9529
Å
Cell b
6.8160
Å
Cell c
8.4709
Å
α angle
104.98
°
β angle
107.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(TmPb2)2
Dy
3.00 · 33.3%
Tm
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
-0.4103
eV/atom
Corrected total energy
-41.2804
eV
Raw total energy
-41.2804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_360_spg12

Decomposition

Dy5Tm5Pb6 Dy4Tm2Pb5 Tm5Pb3

Computed at

2023-06-27 00:03:34.240604

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: agm005685642).

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 agm005685642
data_agm005685642
_cell_length_a     4.95289
_cell_length_b     6.81601
_cell_length_c     8.47094
_cell_angle_alpha  104.98313
_cell_angle_beta   106.99836
_cell_angle_gamma  90.00369
_cell_volume       263.29203
_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
  Dy1 Dy 0.11482 0.59000 0.22970 1.00000
  Dy2 Dy 0.88518 0.41000 0.77030 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.67029 0.06350 0.34059 1.00000
  Tm2 Tm 0.32971 0.93650 0.65941 1.00000
  Pb1 Pb 0.48945 0.71674 0.97896 1.00000
  Pb2 Pb 0.24432 0.30392 0.48861 1.00000
  Pb3 Pb 0.51055 0.28326 0.02104 1.00000
  Pb4 Pb 0.75568 0.69608 0.51139 1.00000
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