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Tb3(DyPd)2

Alexandria ALEX

Alex-ID: agm005553014 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(DyPd)2
Alex-ID
agm005553014
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.97
ų
Cell a
3.7071
Å
Cell b
10.1743
Å
Cell c
6.5966
Å
α angle
55.19
°
β angle
73.71
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(DyPd)2
Tb
3.00 · 42.9%
Dy
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1436
eV/atom
Formation energy
-0.3888
eV/atom
Corrected total energy
-36.2117
eV
Raw total energy
-36.2117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.5983
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

A2B2C3_592_spg12

Decomposition

TbDy2Pd DyPd Tb3Pd

Computed at

2023-06-12 05:00:58.461541

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: agm005553014).

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 agm005553014
data_agm005553014
_cell_length_a     3.70714
_cell_length_b     10.17429
_cell_length_c     6.59662
_cell_angle_alpha  55.18626
_cell_angle_beta   73.71171
_cell_angle_gamma  90.01691
_cell_volume       191.96997
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.84467 0.28992 0.31120 1.00000
  Tb3 Tb 0.15533 0.71008 0.68880 1.00000
  Dy1 Dy 0.38792 0.62598 0.22437 1.00000
  Dy2 Dy 0.61208 0.37402 0.77563 1.00000
  Pd1 Pd 0.64156 0.92641 0.71676 1.00000
  Pd2 Pd 0.35844 0.07359 0.28324 1.00000
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