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Er3Tl3NiPd2

Alexandria ALEX

Alex-ID: agm033383271 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Er3Tl3NiPd2
Alex-ID
agm033383271
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
194.38
ų
Cell a
7.8004
Å
Cell b
7.8004
Å
Cell c
3.6889
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Tl3NiPd2
Er
3.00 · 33.3%
Tl
3.00 · 33.3%
Ni
1.00 · 11.1%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-0.5589
eV/atom
Corrected total energy
-41.9873
eV
Raw total energy
-41.9873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

Er2TlPd2 Er2TlNi2 Tl

Computed at

2025-02-27 12:35:24

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: agm033383271).

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 agm033383271
data_agm033383271
_cell_length_a     7.80044
_cell_length_b     7.80044
_cell_length_c     3.68887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       194.38477
_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 0.40412 0.00000 0.00000 1.00000
  Er2 Er 0.59588 0.59588 0.00000 1.00000
  Er3 Er 0.00000 0.40412 0.00000 1.00000
  Tl1 Tl 0.00000 0.74317 0.50000 1.00000
  Tl2 Tl 0.25683 0.25683 0.50000 1.00000
  Tl3 Tl 0.74317 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66667 0.33333 0.50000 1.00000
  Pd2 Pd 0.33333 0.66667 0.50000 1.00000
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