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DyTm5Pb6

Alexandria ALEX

Alex-ID: agm003678490 · Space group: C2/m (#12)

Basic Information

Formula
DyTm5Pb6
Alex-ID
agm003678490
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.58
ų
Cell a
8.5693
Å
Cell b
6.0673
Å
Cell c
8.2064
Å
α angle
68.30
°
β angle
79.37
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm5Pb6
Dy
1.00 · 8.3%
Tm
5.00 · 41.7%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-0.3863
eV/atom
Corrected total energy
-53.8474
eV
Raw total energy
-53.8474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
7.1900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_69_spg12

Decomposition

Dy4Tm2Pb5 DyPb2 TmPb

Computed at

2022-04-09 20:42:48.736744

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: agm003678490).

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 agm003678490
data_agm003678490
_cell_length_a     8.56931
_cell_length_b     6.06730
_cell_length_c     8.20644
_cell_angle_alpha  68.30492
_cell_angle_beta   79.37157
_cell_angle_gamma  60.07058
_cell_volume       343.57978
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.16484 0.67032 1.00000
  Tm2 Tm 0.00000 0.33223 0.33554 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 1.00000 0.66777 0.66446 1.00000
  Tm5 Tm 0.50000 0.83516 0.32968 1.00000
  Pb1 Pb 0.74747 0.08506 0.33540 1.00000
  Pb2 Pb 0.25253 0.57954 0.33540 1.00000
  Pb3 Pb 0.24804 0.25668 1.00000 1.00000
  Pb4 Pb 0.75196 0.74332 0.00000 1.00000
  Pb5 Pb 0.74747 0.42046 0.66460 1.00000
  Pb6 Pb 0.25253 0.91494 0.66460 1.00000
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