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ErTi(SnPd2)2

Alexandria ALEX

Alex-ID: agm032145117 · Space group: C2/m (#12)

Basic Information

Formula
ErTi(SnPd2)2
Alex-ID
agm032145117
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.32
ų
Cell a
4.6276
Å
Cell b
4.6276
Å
Cell c
8.1541
Å
α angle
74.97
°
β angle
105.03
°
γ angle
119.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTi(SnPd2)2
Er
1.00 · 12.5%
Ti
1.00 · 12.5%
Sn
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.7469
eV/atom
Corrected total energy
-47.2099
eV
Raw total energy
-47.2099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

TiSnPd2 ErSnPd2

Computed at

2025-07-01 12:51:51

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: agm032145117).

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 agm032145117
data_agm032145117
_cell_length_a     4.62763
_cell_length_b     4.62763
_cell_length_c     8.15410
_cell_angle_alpha  74.97380
_cell_angle_beta   105.02620
_cell_angle_gamma  119.24763
_cell_volume       145.31643
_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 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.24721 0.75279 0.25542 1.00000
  Sn2 Sn 0.75279 0.24721 0.74458 1.00000
  Pd1 Pd 0.62469 0.37531 0.38843 1.00000
  Pd2 Pd 0.11823 0.88177 0.84158 1.00000
  Pd3 Pd 0.88177 0.11823 0.15842 1.00000
  Pd4 Pd 0.37531 0.62469 0.61157 1.00000
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