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Er4Tl3Pd

Alexandria ALEX

Alex-ID: agm005997419 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Er4Tl3Pd
Alex-ID
agm005997419
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
202.52
ų
Cell a
3.5931
Å
Cell b
3.5931
Å
Cell c
15.6862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Tl3Pd
Tl
3.00 · 37.5%
Pd
1.00 · 12.5%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.4731
eV/atom
Corrected total energy
-34.3279
eV
Raw total energy
-34.3279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3468
Total magnetisation
0.0905
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Er5(Tl2Pd)2 Er5Tl4 ErPd

Computed at

2023-10-03 01:28:24.615538

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: agm005997419).

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 agm005997419
data_agm005997419
_cell_length_a     3.59313
_cell_length_b     3.59313
_cell_length_c     15.68618
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.51791
_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
  Tl1 Tl 0.50000 0.50000 0.23908 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.76092 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.89452 1.00000
  Er2 Er 0.00000 0.00000 0.10548 1.00000
  Er3 Er 0.00000 0.00000 0.36790 1.00000
  Er4 Er 0.00000 0.00000 0.63210 1.00000
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