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Er2BeCuPd6

Alexandria ALEX

Alex-ID: agm004930002 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Er2BeCuPd6
Alex-ID
agm004930002
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
173.85
ų
Cell a
5.9284
Å
Cell b
6.3293
Å
Cell c
7.9024
Å
α angle
50.50
°
β angle
55.51
°
γ angle
83.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2BeCuPd6
Er
2.00 · 20.0%
Be
1.00 · 10.0%
Cu
1.00 · 10.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2462
eV/atom
Formation energy
-0.5741
eV/atom
Corrected total energy
-53.9102
eV
Raw total energy
-53.9102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_393_spg12

Decomposition

Er2BePd6 Cu

Computed at

2022-07-21 16:02:44.092819

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: agm004930002).

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 agm004930002
data_agm004930002
_cell_length_a     5.92835
_cell_length_b     6.32931
_cell_length_c     7.90239
_cell_angle_alpha  50.50295
_cell_angle_beta   55.51415
_cell_angle_gamma  83.47882
_cell_volume       173.85338
_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 0.74071 0.28453 0.49240 1.00000
  Er2 Er 0.25929 0.71549 0.50760 1.00000
  Be1 Be 0.50000 0.49996 0.00002 1.00000
  Cu1 Cu 0.00003 0.00002 0.99997 1.00000
  Pd1 Pd 0.22485 0.25616 0.48877 1.00000
  Pd2 Pd 0.66331 0.81085 0.98875 1.00000
  Pd3 Pd 0.23359 0.71914 0.87883 1.00000
  Pd4 Pd 0.76642 0.28085 0.12116 1.00000
  Pd5 Pd 0.33666 0.18919 0.01125 1.00000
  Pd6 Pd 0.77514 0.74381 0.51124 1.00000
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