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Er3Mg2Ni7

Alexandria ALEX

Alex-ID: agm024895892 · Space group: R-3m (#166)

Basic Information

Formula
Er3Mg2Ni7
Alex-ID
agm024895892
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.33
ų
Cell a
8.5748
Å
Cell b
8.5748
Å
Cell c
8.5748
Å
α angle
35.22
°
β angle
35.22
°
γ angle
35.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Mg2Ni7
Er
3.00 · 25.0%
Mg
2.00 · 16.7%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0772
eV/atom
Formation energy
-0.3416
eV/atom
Corrected total energy
-61.4646
eV
Raw total energy
-61.4646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_153_spg166

Decomposition

ErMgNi ErMgNi4 ErNi

Computed at

2025-05-17 00:15:40

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: agm024895892).

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 agm024895892
data_agm024895892
_cell_length_a     8.57483
_cell_length_b     8.57483
_cell_length_c     8.57483
_cell_angle_alpha  35.22244
_cell_angle_beta   35.22244
_cell_angle_gamma  35.22244
_cell_volume       187.33287
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.13903 0.13903 0.13903 1.00000
  Er3 Er 0.86097 0.86097 0.86097 1.00000
  Mg1 Mg 0.33405 0.33405 0.33405 1.00000
  Mg2 Mg 0.66595 0.66595 0.66595 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.08383 0.58853 0.58853 1.00000
  Ni3 Ni 0.58853 0.58853 0.08383 1.00000
  Ni4 Ni 0.58853 0.08383 0.58853 1.00000
  Ni5 Ni 0.91617 0.41147 0.41147 1.00000
  Ni6 Ni 0.41147 0.91617 0.41147 1.00000
  Ni7 Ni 0.41147 0.41147 0.91617 1.00000
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