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Er3Mg8Sc3

Alexandria ALEX

Alex-ID: agm005695910 · Space group: Immm (#71)

Basic Information

Formula
Er3Mg8Sc3
Alex-ID
agm005695910
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
356.75
ų
Cell a
5.0557
Å
Cell b
11.7939
Å
Cell c
8.7728
Å
α angle
132.24
°
β angle
106.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Mg8Sc3
Er
3.00 · 21.4%
Mg
8.00 · 57.1%
Sc
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
0.0429
eV/atom
Corrected total energy
-44.8398
eV
Raw total energy
-44.8398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
12.6122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_30_spg71

Decomposition

ErMg3 MgSc ErMg

Computed at

2023-06-29 10:45:39.697944

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: agm005695910).

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 agm005695910
data_agm005695910
_cell_length_a     5.05574
_cell_length_b     11.79390
_cell_length_c     8.77278
_cell_angle_alpha  132.23609
_cell_angle_beta   106.74719
_cell_angle_gamma  90.00000
_cell_volume       356.75380
_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 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.22173 0.22174 0.44347 1.00000
  Er3 Er 0.77826 0.77826 0.55653 1.00000
  Mg1 Mg 0.35771 0.09255 0.71541 1.00000
  Mg2 Mg 0.64229 0.90745 0.28459 1.00000
  Mg3 Mg 0.35771 0.62287 0.71541 1.00000
  Mg4 Mg 0.64229 0.37713 0.28459 1.00000
  Mg5 Mg 0.13402 0.75748 0.26804 1.00000
  Mg6 Mg 0.86598 0.24252 0.73196 1.00000
  Mg7 Mg 0.13402 0.51056 0.26804 1.00000
  Mg8 Mg 0.86598 0.48944 0.73196 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.85189 0.00000 1.00000
  Sc3 Sc 1.00000 0.14811 1.00000 1.00000
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