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Er8Sc4In

Alexandria ALEX

Alex-ID: agm097659296 · Space group: Cm (#8)

Basic Information

Formula
Er8Sc4In
Alex-ID
agm097659296
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
368.86
ų
Cell a
3.4370
Å
Cell b
11.3372
Å
Cell c
11.0850
Å
α angle
60.13
°
β angle
90.07
°
γ angle
81.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Sc4In
Er
8.00 · 61.5%
Sc
4.00 · 30.8%
In
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0943
eV/atom
Formation energy
0.0045
eV/atom
Corrected total energy
-64.5396
eV
Raw total energy
-64.5396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1756_spg8

Decomposition

Sc3In Er Sc

Computed at

2025-06-18 10:57:49

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: agm097659296).

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 agm097659296
data_agm097659296
_cell_length_a     3.43705
_cell_length_b     11.33718
_cell_length_c     11.08500
_cell_angle_alpha  60.13381
_cell_angle_beta   90.06523
_cell_angle_gamma  81.35400
_cell_volume       368.86232
_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 0.78972 0.18783 0.07900 1.00000
  Er2 Er 0.61502 0.54041 0.23553 1.00000
  Er3 Er 0.54580 0.67781 0.68442 1.00000
  Er4 Er 0.74395 0.27742 0.59193 1.00000
  Er5 Er 0.42793 0.91411 0.35049 1.00000
  Er6 Er 0.26882 0.23235 0.33239 1.00000
  Er7 Er 0.18839 0.38873 0.77898 1.00000
  Er8 Er 0.49151 0.79148 0.89731 1.00000
  Sc1 Sc 0.96433 0.84211 0.12533 1.00000
  Sc2 Sc 0.13931 0.49205 0.00024 1.00000
  Sc3 Sc 0.08085 0.60777 0.45493 1.00000
  Sc4 Sc 0.89991 0.97293 0.59070 1.00000
  In1 In 0.34445 0.07500 0.87875 1.00000
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