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Tb2Er(TmPd)2

Alexandria ALEX

Alex-ID: agm017111084 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Er(TmPd)2
Alex-ID
agm017111084
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.67
ų
Cell a
6.4458
Å
Cell b
6.4458
Å
Cell c
9.0615
Å
α angle
63.92
°
β angle
116.08
°
γ angle
146.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Er(TmPd)2
Tb
2.00 · 28.6%
Er
1.00 · 14.3%
Tm
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.5425
eV/atom
Corrected total energy
-36.9534
eV
Raw total energy
-36.9534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5877
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Er2Pd Tm2Pd Tb TmPd

Computed at

2025-04-18 20:59:24

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: agm017111084).

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 agm017111084
data_agm017111084
_cell_length_a     6.44578
_cell_length_b     6.44578
_cell_length_c     9.06150
_cell_angle_alpha  63.92239
_cell_angle_beta   116.07761
_cell_angle_gamma  146.90854
_cell_volume       182.66613
_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 0.34333 0.65667 0.18724 1.00000
  Tb2 Tb 0.65667 0.34333 0.81276 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.11375 0.88625 0.44037 1.00000
  Tm2 Tm 0.88625 0.11375 0.55963 1.00000
  Pd1 Pd 0.66966 0.33034 0.23926 1.00000
  Pd2 Pd 0.33034 0.66966 0.76074 1.00000
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