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Er3MgSc3

Alexandria ALEX

Alex-ID: agm003543166 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Er3MgSc3
Alex-ID
agm003543166
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
376.49
ų
Cell a
5.3348
Å
Cell b
9.0272
Å
Cell c
9.0272
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3MgSc3
Er
6.00 · 42.9%
Mg
2.00 · 14.3%
Sc
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
0.0229
eV/atom
Corrected total energy
-68.2349
eV
Raw total energy
-68.2349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
25.6938
Total magnetisation
2.1871
μB

Additional Information

Prototype ID

AB3C3_333_spg194

Decomposition

Er2Mg Er Sc

Computed at

2022-04-03 03:18:29.352587

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: agm003543166).

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 agm003543166
data_agm003543166
_cell_length_a     5.33482
_cell_length_b     9.02721
_cell_length_c     9.02721
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.49332
_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 0.75000 0.46780 0.36900 1.00000
  Er2 Er 0.75000 0.90120 0.53220 1.00000
  Er3 Er 0.25000 0.36900 0.90120 1.00000
  Er4 Er 0.75000 0.63100 0.09880 1.00000
  Er5 Er 0.25000 0.09880 0.46780 1.00000
  Er6 Er 0.25000 0.53220 0.63100 1.00000
  Mg1 Mg 0.25000 0.66667 0.33333 1.00000
  Mg2 Mg 0.75000 0.33333 0.66667 1.00000
  Sc1 Sc 0.75000 0.17857 0.94818 1.00000
  Sc2 Sc 0.75000 0.76961 0.82143 1.00000
  Sc3 Sc 0.25000 0.94818 0.76961 1.00000
  Sc4 Sc 0.75000 0.05182 0.23039 1.00000
  Sc5 Sc 0.25000 0.23039 0.17857 1.00000
  Sc6 Sc 0.25000 0.82143 0.05182 1.00000
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