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Er3RuO7

Alexandria ALEX

Alex-ID: agm012806899 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Er3RuO7
Alex-ID
agm012806899
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
278.58
ų
Cell a
6.3487
Å
Cell b
6.3487
Å
Cell c
7.3566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3RuO7
Er
6.00 · 27.3%
Ru
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-3.2076
eV/atom
Corrected total energy
-185.9112
eV
Raw total energy
-176.0791
eV

Electronic Structure

Indirect band gap
0.1921
eV
Direct band gap
0.1921
eV
DOS at Fermi level
0.9603
Total magnetisation
6.0115
μB

Additional Information

Prototype ID

AB3C7_452_spg8

Decomposition

Er5(RuO6)2 Er6RuO12 RuO4

Computed at

2025-01-03 06:06:59

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: agm012806899).

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 agm012806899
data_agm012806899
_cell_length_a     6.34873
_cell_length_b     6.34873
_cell_length_c     7.35658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.02984
_cell_volume       278.58160
_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 0.51755 0.06780 0.25000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.93220 0.48245 0.75000 1.00000
  Er5 Er 0.06780 0.51755 0.25000 1.00000
  Er6 Er 0.48245 0.93220 0.75000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  O1 O 0.84451 0.11184 0.75000 1.00000
  O2 O 0.88816 0.15549 0.25000 1.00000
  O3 O 0.43596 0.17754 0.96208 1.00000
  O4 O 0.43596 0.17754 0.53792 1.00000
  O5 O 0.82246 0.56404 0.46208 1.00000
  O6 O 0.82246 0.56404 0.03792 1.00000
  O7 O 0.40782 0.40782 0.25000 1.00000
  O8 O 0.59218 0.59218 0.75000 1.00000
  O9 O 0.17754 0.43596 0.53792 1.00000
  O10 O 0.17754 0.43596 0.96208 1.00000
  O11 O 0.56404 0.82246 0.46208 1.00000
  O12 O 0.56404 0.82246 0.03792 1.00000
  O13 O 0.11184 0.84451 0.75000 1.00000
  O14 O 0.15549 0.88816 0.25000 1.00000
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