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Y6ErSc2

Alexandria ALEX

Alex-ID: agm003481069 · Space group: P2_1/c (#14)

Basic Information

Formula
Y6ErSc2
Alex-ID
agm003481069
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
555.01
ų
Cell a
5.9374
Å
Cell b
9.4217
Å
Cell c
9.9425
Å
α angle
90.00
°
β angle
86.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6ErSc2
Y
12.00 · 66.7%
Er
2.00 · 11.1%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1375
eV/atom
Formation energy
0.1330
eV/atom
Corrected total energy
-109.6150
eV
Raw total energy
-109.6150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
33.6777
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

Y15Er Y5Er Sc

Computed at

2022-03-10 18:47:09.173070

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: agm003481069).

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 agm003481069
data_agm003481069
_cell_length_a     5.93744
_cell_length_b     9.42171
_cell_length_c     9.94251
_cell_angle_alpha  90.00000
_cell_angle_beta   86.25832
_cell_angle_gamma  90.00000
_cell_volume       555.00677
_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
  Y1 Y 0.91437 0.97703 0.17090 1.00000
  Y2 Y 0.93202 0.65684 0.56591 1.00000
  Y3 Y 0.98680 0.67890 0.91293 1.00000
  Y4 Y 0.51320 0.17890 0.58707 1.00000
  Y5 Y 0.56798 0.15684 0.93409 1.00000
  Y6 Y 0.58563 0.47703 0.32910 1.00000
  Y7 Y 0.08563 0.02297 0.82910 1.00000
  Y8 Y 0.06798 0.34316 0.43409 1.00000
  Y9 Y 0.01320 0.32110 0.08707 1.00000
  Y10 Y 0.48680 0.82110 0.41293 1.00000
  Y11 Y 0.43202 0.84316 0.06591 1.00000
  Y12 Y 0.41437 0.52297 0.67090 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.93273 0.35494 0.75783 1.00000
  Sc2 Sc 0.56727 0.85494 0.74217 1.00000
  Sc3 Sc 0.43273 0.14506 0.25783 1.00000
  Sc4 Sc 0.06727 0.64506 0.24217 1.00000
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