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Er11Mg9Cu4

Alexandria ALEX

Alex-ID: agm030873669 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Er11Mg9Cu4
Alex-ID
agm030873669
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
585.72
ų
Cell a
13.3021
Å
Cell b
13.3021
Å
Cell c
3.5956
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er11Mg9Cu4
Er
11.00 · 45.8%
Mg
9.00 · 37.5%
Cu
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.1335
eV/atom
Corrected total energy
-84.3865
eV
Raw total energy
-84.3865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
23.5177
Total magnetisation
0.0157
μB

Additional Information

Prototype ID

A4B9C11_0_spg65

Decomposition

Er2MgCu2 ErMg

Computed at

2024-09-30 13:51:42.155695

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: agm030873669).

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 agm030873669
data_agm030873669
_cell_length_a     13.30212
_cell_length_b     13.30212
_cell_length_c     3.59563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.98483
_cell_volume       585.72251
_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 0.91695 0.57986 0.00000 1.00000
  Er2 Er 0.08305 0.42014 0.00000 1.00000
  Er3 Er 0.57986 0.91695 0.00000 1.00000
  Er4 Er 0.42014 0.08305 0.00000 1.00000
  Er5 Er 0.87061 0.12939 0.00000 1.00000
  Er6 Er 0.12939 0.87061 0.00000 1.00000
  Er7 Er 0.65570 0.34430 0.00000 1.00000
  Er8 Er 0.34430 0.65570 0.00000 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.80782 0.80782 0.00000 1.00000
  Er11 Er 0.19218 0.19218 0.00000 1.00000
  Mg1 Mg 0.86439 0.34687 0.50000 1.00000
  Mg2 Mg 0.13561 0.65313 0.50000 1.00000
  Mg3 Mg 0.34687 0.86439 0.50000 1.00000
  Mg4 Mg 0.65313 0.13561 0.50000 1.00000
  Mg5 Mg 0.71752 0.57518 0.50000 1.00000
  Mg6 Mg 0.28248 0.42482 0.50000 1.00000
  Mg7 Mg 0.57518 0.71752 0.50000 1.00000
  Mg8 Mg 0.42482 0.28248 0.50000 1.00000
  Mg9 Mg 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.95082 0.75375 0.50000 1.00000
  Cu2 Cu 0.04918 0.24625 0.50000 1.00000
  Cu3 Cu 0.75375 0.95082 0.50000 1.00000
  Cu4 Cu 0.24625 0.04918 0.50000 1.00000
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