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ErMgRu

Alexandria ALEX

Alex-ID: agm005676199 · Space group: Cmcm (#63)

Basic Information

Formula
ErMgRu
Alex-ID
agm005676199
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
119.80
ų
Cell a
3.4052
Å
Cell b
4.7453
Å
Cell c
7.6070
Å
α angle
89.97
°
β angle
102.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMgRu
Er
2.00 · 33.3%
Mg
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.2703
eV/atom
Corrected total energy
-32.4884
eV
Raw total energy
-32.4884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
2.9544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

Mg44Ru7 Er3MgRu2 Mg3Ru2

Computed at

2023-06-17 20:03:16.766331

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: agm005676199).

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 agm005676199
data_agm005676199
_cell_length_a     3.40525
_cell_length_b     4.74530
_cell_length_c     7.60702
_cell_angle_alpha  89.97324
_cell_angle_beta   102.93366
_cell_angle_gamma  90.00000
_cell_volume       119.80263
_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 0.57692 0.24987 0.15385 1.00000
  Er2 Er 0.42308 0.75013 0.84615 1.00000
  Mg1 Mg 0.72723 0.74994 0.45446 1.00000
  Mg2 Mg 0.27277 0.25006 0.54554 1.00000
  Ru1 Ru 0.91686 0.25023 0.83373 1.00000
  Ru2 Ru 0.08314 0.74977 0.16627 1.00000
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