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Er(Tm3Pd)2

Alexandria ALEX

Alex-ID: agm005646158 · Space group: C2/m (#12)

Basic Information

Formula
Er(Tm3Pd)2
Alex-ID
agm005646158
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.55
ų
Cell a
3.6325
Å
Cell b
8.1209
Å
Cell c
8.5470
Å
α angle
79.24
°
β angle
77.73
°
γ angle
77.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Tm3Pd)2
Er
1.00 · 11.1%
Tm
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.3930
eV/atom
Corrected total energy
-45.3141
eV
Raw total energy
-45.3141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6619
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C6_1813_spg12

Decomposition

ErTm2 Tm2Pd

Computed at

2023-07-09 04:08:59.416735

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: agm005646158).

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 agm005646158
data_agm005646158
_cell_length_a     3.63250
_cell_length_b     8.12094
_cell_length_c     8.54696
_cell_angle_alpha  79.24078
_cell_angle_beta   77.73095
_cell_angle_gamma  77.07647
_cell_volume       237.55343
_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
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.03337 0.12346 0.80980 1.00000
  Tm2 Tm 0.28826 0.31432 0.10915 1.00000
  Tm3 Tm 0.71174 0.68568 0.89085 1.00000
  Tm4 Tm 0.30675 0.83284 0.55365 1.00000
  Tm5 Tm 0.69325 0.16716 0.44635 1.00000
  Tm6 Tm 0.96663 0.87654 0.19020 1.00000
  Pd1 Pd 0.40468 0.42431 0.76634 1.00000
  Pd2 Pd 0.59532 0.57569 0.23366 1.00000
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