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HEAS Data Platform · Materials Science Database

Er8Mg2Ni

Alexandria ALEX

Alex-ID: agm003530495 · Space group: C2/m (#12)

Basic Information

Formula
Er8Mg2Ni
Alex-ID
agm003530495
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.66
ų
Cell a
5.4333
Å
Cell b
6.8688
Å
Cell c
9.0504
Å
α angle
110.05
°
β angle
107.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Mg2Ni
Er
8.00 · 72.7%
Mg
2.00 · 18.2%
Ni
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-0.0287
eV/atom
Corrected total energy
-45.7920
eV
Raw total energy
-45.7920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
11.1013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Er2Mg Er4MgNi Er

Computed at

2022-03-15 21:04:47.001547

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: agm003530495).

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 agm003530495
data_agm003530495
_cell_length_a     5.43327
_cell_length_b     6.86878
_cell_length_c     9.05038
_cell_angle_alpha  110.04874
_cell_angle_beta   107.46769
_cell_angle_gamma  90.00000
_cell_volume       300.65768
_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 0.40190 0.58954 0.80381 1.00000
  Er2 Er 0.64276 0.93081 0.28551 1.00000
  Er3 Er 0.80468 0.74409 0.60935 1.00000
  Er4 Er 0.98531 0.22373 0.97062 1.00000
  Er5 Er 0.19532 0.25591 0.39065 1.00000
  Er6 Er 0.35724 0.06919 0.71449 1.00000
  Er7 Er 0.59810 0.41046 0.19619 1.00000
  Er8 Er 0.01469 0.77627 0.02939 1.00000
  Mg1 Mg 0.81615 0.30062 0.63229 1.00000
  Mg2 Mg 0.18385 0.69938 0.36771 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
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