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ErMg4Sc3

Alexandria ALEX

Alex-ID: agm005995129 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ErMg4Sc3
Alex-ID
agm005995129
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
385.16
ų
Cell a
5.1491
Å
Cell b
7.2637
Å
Cell c
10.2981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMg4Sc3
Sc
6.00 · 37.5%
Mg
8.00 · 50.0%
Er
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.0428
eV/atom
Corrected total energy
-60.5564
eV
Raw total energy
-60.5564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
20.9340
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

MgSc ErMg

Computed at

2023-09-29 20:21:30.498578

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: agm005995129).

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 agm005995129
data_agm005995129
_cell_length_a     5.14914
_cell_length_b     7.26366
_cell_length_c     10.29809
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.16473
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.50182 0.00000 0.75000 1.00000
  Sc4 Sc 0.49818 0.00000 0.25000 1.00000
  Sc5 Sc 0.50173 0.50000 0.75000 1.00000
  Sc6 Sc 0.49827 0.50000 0.25000 1.00000
  Mg1 Mg 0.50000 0.75818 0.00000 1.00000
  Mg2 Mg 0.50000 0.75818 0.50000 1.00000
  Mg3 Mg 0.50000 0.24182 0.00000 1.00000
  Mg4 Mg 0.50000 0.24182 0.50000 1.00000
  Mg5 Mg 0.00197 0.75826 0.75000 1.00000
  Mg6 Mg 0.99803 0.75826 0.25000 1.00000
  Mg7 Mg 0.99803 0.24174 0.25000 1.00000
  Mg8 Mg 0.00197 0.24174 0.75000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
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