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ErSc3Sn2

Alexandria ALEX

Alex-ID: agm003422397 · Space group: Cmmm (#65)

Basic Information

Formula
ErSc3Sn2
Alex-ID
agm003422397
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
288.49
ų
Cell a
4.6587
Å
Cell b
8.2911
Å
Cell c
8.8541
Å
α angle
117.92
°
β angle
105.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc3Sn2
Er
2.00 · 16.7%
Sc
6.00 · 50.0%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
-0.4796
eV/atom
Corrected total energy
-68.8813
eV
Raw total energy
-68.8813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
13.3565
Total magnetisation
2.0134
μB

Additional Information

Prototype ID

AB2C3_856_spg65

Decomposition

Er3Sc2Sn3 Sc5Sn3 Sc

Computed at

2022-02-14 09:30:59.449477

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: agm003422397).

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 agm003422397
data_agm003422397
_cell_length_a     4.65868
_cell_length_b     8.29115
_cell_length_c     8.85410
_cell_angle_alpha  117.91813
_cell_angle_beta   105.25291
_cell_angle_gamma  90.00000
_cell_volume       288.48942
_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 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.25000 0.00000 1.00000
  Sc2 Sc 0.50000 0.75000 0.00000 1.00000
  Sc3 Sc 0.82354 0.07354 0.64708 1.00000
  Sc4 Sc 0.17646 0.42646 0.35292 1.00000
  Sc5 Sc 0.17646 0.92646 0.35292 1.00000
  Sc6 Sc 0.82354 0.57354 0.64708 1.00000
  Sn1 Sn 0.34847 0.34846 0.69693 1.00000
  Sn2 Sn 0.65154 0.15154 0.30307 1.00000
  Sn3 Sn 0.34846 0.84846 0.69693 1.00000
  Sn4 Sn 0.65153 0.65154 0.30307 1.00000
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