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Er8Co3Pd2

Alexandria ALEX

Alex-ID: agm005643586 · Space group: Cmmm (#65)

Basic Information

Formula
Er8Co3Pd2
Alex-ID
agm005643586
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
303.31
ų
Cell a
4.6856
Å
Cell b
9.4752
Å
Cell c
8.3211
Å
α angle
124.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Co3Pd2
Er
8.00 · 61.5%
Co
3.00 · 23.1%
Pd
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0979
eV/atom
Formation energy
-0.3483
eV/atom
Corrected total energy
-72.7872
eV
Raw total energy
-72.7872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3157
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Er5Co2Pd ErPd

Computed at

2023-06-15 17:25:48.513666

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: agm005643586).

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 agm005643586
data_agm005643586
_cell_length_a     4.68556
_cell_length_b     9.47525
_cell_length_c     8.32107
_cell_angle_alpha  124.81187
_cell_angle_beta   90.00295
_cell_angle_gamma  89.99996
_cell_volume       303.31251
_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 0.99999 0.61761 0.23423 1.00000
  Er2 Er 0.00001 0.38239 0.76577 1.00000
  Er3 Er 0.99999 0.11899 0.23706 1.00000
  Er4 Er 0.00001 0.88101 0.76294 1.00000
  Er5 Er 0.50001 0.63498 0.76501 1.00000
  Er6 Er 0.50001 0.12896 0.76453 1.00000
  Er7 Er 0.49999 0.87104 0.23547 1.00000
  Er8 Er 0.49999 0.36502 0.23499 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.24661 0.99975 1.00000
  Co3 Co 1.00000 0.75339 0.00025 1.00000
  Pd1 Pd 0.50000 0.25169 0.50306 1.00000
  Pd2 Pd 0.50000 0.74831 0.49694 1.00000
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