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Er2ScPdO6

Alexandria ALEX

Alex-ID: agm004951925 · Space group: P1 (#1)

Basic Information

Formula
Er2ScPdO6
Alex-ID
agm004951925
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.74
ų
Cell a
5.6452
Å
Cell b
5.4628
Å
Cell c
5.9235
Å
α angle
61.66
°
β angle
59.74
°
γ angle
60.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2ScPdO6
Er
2.00 · 20.0%
Sc
1.00 · 10.0%
Pd
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1355
eV/atom
Formation energy
-3.1157
eV/atom
Corrected total energy
-81.5561
eV
Raw total energy
-77.3424
eV

Electronic Structure

Indirect band gap
0.4423
eV
Direct band gap
0.7212
eV
DOS at Fermi level
-0.0581
Total magnetisation
1.0043
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Er3ScO6 Er2Pd2O7 Sc2O3 PdO

Computed at

2022-07-31 05:33:52.877438

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: agm004951925).

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 agm004951925
data_agm004951925
_cell_length_a     5.64520
_cell_length_b     5.46284
_cell_length_c     5.92346
_cell_angle_alpha  61.66386
_cell_angle_beta   59.74292
_cell_angle_gamma  60.28287
_cell_volume       130.73503
_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 0.52216 0.53429 0.41629 1.00000
  Er2 Er 0.01710 0.02945 0.92685 1.00000
  Sc1 Sc 0.81151 0.81260 0.56595 1.00000
  Pd1 Pd 0.31785 0.31898 0.04366 1.00000
  O1 O 0.62365 0.18035 0.27430 1.00000
  O2 O 0.19641 0.94284 0.25790 1.00000
  O3 O 0.94393 0.59944 0.25903 1.00000
  O4 O 0.44049 0.69159 0.76421 1.00000
  O5 O 0.69019 0.10150 0.76940 1.00000
  O6 O 0.09831 0.45057 0.73760 1.00000
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