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Er2MnRu3

Alexandria ALEX

Alex-ID: agm033679047 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er2MnRu3
Alex-ID
agm033679047
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
105.00
ų
Cell a
5.2292
Å
Cell b
5.2292
Å
Cell c
5.2292
Å
α angle
61.72
°
β angle
61.72
°
γ angle
61.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2MnRu3
Er
2.00 · 33.3%
Mn
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3169
eV/atom
Corrected total energy
-48.0244
eV
Raw total energy
-48.0244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7791
Total magnetisation
2.5306
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Er2MnRu3

Computed at

2024-10-14 09:43:29.986701

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: agm033679047).

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 agm033679047
data_agm033679047
_cell_length_a     5.22923
_cell_length_b     5.22923
_cell_length_c     5.22923
_cell_angle_alpha  61.71643
_cell_angle_beta   61.71643
_cell_angle_gamma  61.71643
_cell_volume       105.00062
_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 0.62483 0.62483 0.62483 1.00000
  Er2 Er 0.37517 0.37517 0.37517 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  Ru3 Ru 0.00000 0.00000 0.50000 1.00000
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