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Tb2Pm2DyY2

Alexandria ALEX

Alex-ID: agm024196860 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm2DyY2
Alex-ID
agm024196860
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.37
ų
Cell a
6.2039
Å
Cell b
6.2039
Å
Cell c
8.0238
Å
α angle
82.51
°
β angle
97.49
°
γ angle
131.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm2DyY2
Tb
2.00 · 28.6%
Pm
2.00 · 28.6%
Dy
1.00 · 14.3%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
0.0181
eV/atom
Corrected total energy
-36.1692
eV
Raw total energy
-36.1692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_136_spg164

Decomposition

Tb(PmY3)2 TbDy5 Tb5Dy Tb2Pm3Dy

Computed at

2025-05-23 22:53:23

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: agm024196860).

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 agm024196860
data_agm024196860
_cell_length_a     6.20385
_cell_length_b     6.20385
_cell_length_c     8.02385
_cell_angle_alpha  82.51420
_cell_angle_beta   97.48580
_cell_angle_gamma  131.65524
_cell_volume       228.37266
_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
  Tb1 Tb 0.42912 0.57088 0.28667 1.00000
  Tb2 Tb 0.57088 0.42912 0.71333 1.00000
  Pm1 Pm 0.28568 0.71432 0.85784 1.00000
  Pm2 Pm 0.71432 0.28568 0.14216 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.85729 0.14271 0.57240 1.00000
  Y2 Y 0.14271 0.85729 0.42760 1.00000
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