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Er7ScIn4

Alexandria ALEX

Alex-ID: agm003667907 · Space group: C2/m (#12)

Basic Information

Formula
Er7ScIn4
Alex-ID
agm003667907
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.87
ų
Cell a
5.6030
Å
Cell b
8.9873
Å
Cell c
7.8754
Å
α angle
69.36
°
β angle
69.16
°
γ angle
71.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er7ScIn4
Er
7.00 · 58.3%
Sc
1.00 · 8.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2770
eV/atom
Formation energy
-0.0692
eV/atom
Corrected total energy
-50.1800
eV
Raw total energy
-50.1800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
13.2636
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

ErScIn Er2In

Computed at

2022-04-20 15:02:12.204306

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: agm003667907).

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 agm003667907
data_agm003667907
_cell_length_a     5.60301
_cell_length_b     8.98727
_cell_length_c     7.87538
_cell_angle_alpha  69.35631
_cell_angle_beta   69.16185
_cell_angle_gamma  71.83712
_cell_volume       338.87227
_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 0.79630 0.87773 0.52967 1.00000
  Er2 Er 0.20370 0.12227 0.47033 1.00000
  Er3 Er 0.07385 0.58473 0.26758 1.00000
  Er4 Er 0.92615 0.41527 0.73242 1.00000
  Er5 Er 0.24834 0.71182 0.79151 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.75166 0.28818 0.20849 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  In1 In 0.54845 0.29473 0.60837 1.00000
  In2 In 0.45155 0.70527 0.39163 1.00000
  In3 In 0.67773 0.65642 0.98813 1.00000
  In4 In 0.32227 0.34358 0.01187 1.00000
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