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Er5In11Pd6

Alexandria ALEX

Alex-ID: agm008608722 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Er5In11Pd6
Alex-ID
agm008608722
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
488.50
ų
Cell a
10.5311
Å
Cell b
10.5311
Å
Cell c
4.4061
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5In11Pd6
Er
5.00 · 22.7%
In
11.00 · 50.0%
Pd
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-0.5723
eV/atom
Corrected total energy
-97.0277
eV
Raw total energy
-97.0276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
10.4444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

ErIn2Pd In3Pd2 ErInPd

Computed at

2024-04-23 17:48:20.675157

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: agm008608722).

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 agm008608722
data_agm008608722
_cell_length_a     10.53110
_cell_length_b     10.53110
_cell_length_c     4.40610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  88.55606
_cell_volume       488.49949
_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 0.04663 0.69149 0.00000 1.00000
  Er2 Er 0.30851 0.95337 0.00000 1.00000
  Er3 Er 0.69149 0.04663 0.00000 1.00000
  Er4 Er 0.95337 0.30851 0.00000 1.00000
  Er5 Er 0.50000 0.50000 0.50000 1.00000
  In1 In 0.28465 0.28465 0.00000 1.00000
  In2 In 0.71535 0.71535 0.00000 1.00000
  In3 In 0.71304 0.28696 0.50000 1.00000
  In4 In 0.86164 0.54291 0.50000 1.00000
  In5 In 0.15490 0.15490 0.50000 1.00000
  In6 In 0.84510 0.84510 0.50000 1.00000
  In7 In 0.13836 0.45709 0.50000 1.00000
  In8 In 0.28696 0.71304 0.50000 1.00000
  In9 In 0.54291 0.86164 0.50000 1.00000
  In10 In 0.00000 0.00000 0.00000 1.00000
  In11 In 0.45709 0.13836 0.50000 1.00000
  Pd1 Pd 0.89323 0.10677 0.50000 1.00000
  Pd2 Pd 0.53788 0.28051 0.00000 1.00000
  Pd3 Pd 0.46212 0.71949 0.00000 1.00000
  Pd4 Pd 0.10677 0.89323 0.50000 1.00000
  Pd5 Pd 0.71949 0.46212 0.00000 1.00000
  Pd6 Pd 0.28051 0.53788 0.00000 1.00000
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