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Er6MnRu5

Alexandria ALEX

Alex-ID: agm006136369 · Space group: Cmmm (#65)

Basic Information

Formula
Er6MnRu5
Alex-ID
agm006136369
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
234.22
ų
Cell a
4.7807
Å
Cell b
6.8230
Å
Cell c
7.5703
Å
α angle
90.00
°
β angle
108.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6MnRu5
Ru
5.00 · 41.7%
Mn
1.00 · 8.3%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.3308
eV/atom
Corrected total energy
-86.8955
eV
Raw total energy
-86.8955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.5667
Total magnetisation
4.0616
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Er2MnRu3 Er4Ru3 Mn

Computed at

2023-09-01 10:43:53.262146

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: agm006136369).

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 agm006136369
data_agm006136369
_cell_length_a     4.78071
_cell_length_b     6.82296
_cell_length_c     7.57025
_cell_angle_alpha  90.00013
_cell_angle_beta   108.46166
_cell_angle_gamma  89.99996
_cell_volume       234.22289
_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
  Ru1 Ru 0.66702 0.50000 0.33407 1.00000
  Ru2 Ru 0.34123 1.00000 0.68075 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.65877 0.00000 0.31925 1.00000
  Ru5 Ru 0.33298 0.50000 0.66593 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.82945 0.74629 0.65877 1.00000
  Er2 Er 0.82945 0.25370 0.65876 1.00000
  Er3 Er 0.50000 0.26066 1.00000 1.00000
  Er4 Er 0.50000 0.73934 0.00000 1.00000
  Er5 Er 0.17055 0.74630 0.34124 1.00000
  Er6 Er 0.17055 0.25371 0.34123 1.00000
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