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Er(BePd)6

Alexandria ALEX

Alex-ID: agm006099028 · Space group: Immm (#71)

Basic Information

Formula
Er(BePd)6
Alex-ID
agm006099028
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
164.45
ų
Cell a
4.8816
Å
Cell b
6.2967
Å
Cell c
6.2967
Å
α angle
80.79
°
β angle
67.19
°
γ angle
67.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(BePd)6
Er
1.00 · 7.7%
Be
6.00 · 46.2%
Pd
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.5449
eV/atom
Corrected total energy
-65.1606
eV
Raw total energy
-65.1606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

Er2BePd6 Be5Pd BePd

Computed at

2023-08-07 14:44:40.612358

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: agm006099028).

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 agm006099028
data_agm006099028
_cell_length_a     4.88157
_cell_length_b     6.29665
_cell_length_c     6.29665
_cell_angle_alpha  80.78574
_cell_angle_beta   67.19278
_cell_angle_gamma  67.19277
_cell_volume       164.45082
_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 0.00000 0.00000 1.00000
  Be1 Be 0.00000 0.50000 0.00000 1.00000
  Be2 Be 0.50000 0.50000 0.00000 1.00000
  Be3 Be 0.00000 0.00000 0.50000 1.00000
  Be4 Be 0.50000 0.00000 0.50000 1.00000
  Be5 Be 0.50000 0.75502 0.24498 1.00000
  Be6 Be 0.50000 0.24498 0.75502 1.00000
  Pd1 Pd 0.33929 0.66071 0.66071 1.00000
  Pd2 Pd 0.66071 0.33929 0.33929 1.00000
  Pd3 Pd 0.00000 0.33606 0.66394 1.00000
  Pd4 Pd 1.00000 0.66394 0.33606 1.00000
  Pd5 Pd 0.32135 0.17865 0.17865 1.00000
  Pd6 Pd 0.67865 0.82135 0.82135 1.00000
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