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Y6ErSc3

Alexandria ALEX

Alex-ID: agm005997807 · Space group: P2_1/m (#11)

Basic Information

Formula
Y6ErSc3
Alex-ID
agm005997807
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
593.59
ų
Cell a
4.9425
Å
Cell b
10.8968
Å
Cell c
11.0227
Å
α angle
90.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6ErSc3
Y
12.00 · 60.0%
Er
2.00 · 10.0%
Sc
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
0.0516
eV/atom
Corrected total energy
-123.6390
eV
Raw total energy
-123.6390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
33.9306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_281_spg11

Decomposition

Y15Er Y5Er Sc

Computed at

2023-09-21 11:55:26

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: agm005997807).

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 agm005997807
data_agm005997807
_cell_length_a     4.94250
_cell_length_b     10.89681
_cell_length_c     11.02273
_cell_angle_alpha  90.88159
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       593.58667
_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 0.25000 0.45419 0.09987 1.00000
  Y2 Y 0.75000 0.54581 0.90013 1.00000
  Y3 Y 0.25000 0.15260 0.20184 1.00000
  Y4 Y 0.75000 0.84740 0.79816 1.00000
  Y5 Y 0.25000 0.64066 0.69713 1.00000
  Y6 Y 0.75000 0.35934 0.30287 1.00000
  Y7 Y 0.25000 0.26021 0.50622 1.00000
  Y8 Y 0.75000 0.73979 0.49378 1.00000
  Y9 Y 0.25000 0.84118 0.29491 1.00000
  Y10 Y 0.75000 0.15882 0.70509 1.00000
  Y11 Y 0.25000 0.05401 0.90153 1.00000
  Y12 Y 0.75000 0.94599 0.09847 1.00000
  Er1 Er 0.25000 0.94996 0.59792 1.00000
  Er2 Er 0.75000 0.05004 0.40208 1.00000
  Sc1 Sc 0.25000 0.54937 0.39752 1.00000
  Sc2 Sc 0.75000 0.45063 0.60248 1.00000
  Sc3 Sc 0.25000 0.35003 0.80528 1.00000
  Sc4 Sc 0.75000 0.64997 0.19472 1.00000
  Sc5 Sc 0.25000 0.74790 0.99819 1.00000
  Sc6 Sc 0.75000 0.25210 0.00181 1.00000
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