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Y2ErMg4

Alexandria ALEX

Alex-ID: agm003465327 · Space group: I4/mmm (#139)

Basic Information

Formula
Y2ErMg4
Alex-ID
agm003465327
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
245.26
ų
Cell a
5.5251
Å
Cell b
5.5251
Å
Cell c
8.9338
Å
α angle
108.01
°
β angle
108.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ErMg4
Y
2.00 · 28.6%
Er
1.00 · 14.3%
Mg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.6896
eV/atom
Formation energy
0.5947
eV/atom
Corrected total energy
-19.7046
eV
Raw total energy
-19.7046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8271
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C4_163_spg139

Decomposition

Y3ErMg4 YErMg2 YMg3

Computed at

2022-02-18 00:00:55.695077

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: agm003465327).

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 agm003465327
data_agm003465327
_cell_length_a     5.52511
_cell_length_b     5.52511
_cell_length_c     8.93381
_cell_angle_alpha  108.01254
_cell_angle_beta   108.01254
_cell_angle_gamma  90.00000
_cell_volume       245.26110
_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
  Y1 Y 0.60434 0.60434 0.20868 1.00000
  Y2 Y 0.39566 0.39566 0.79132 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.81182 0.81182 0.62363 1.00000
  Mg2 Mg 0.18818 0.18818 0.37637 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.50000 0.00000 0.00000 1.00000
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