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Y11Er2

Alexandria ALEX

Alex-ID: agm010230982 · Space group: P-1 (#2)

Basic Information

Formula
Y11Er2
Alex-ID
agm010230982
Elements
2
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
415.25
ų
Cell a
6.1697
Å
Cell b
6.1650
Å
Cell c
11.2642
Å
α angle
100.48
°
β angle
89.94
°
γ angle
99.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y11Er2
Y
11.00 · 84.6%
Er
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
0.0248
eV/atom
Corrected total energy
-79.8976
eV
Raw total energy
-79.8976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5272
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B11_15_spg2

Decomposition

Y15Er Y5Er

Computed at

2024-05-10 18:43:47.616330

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: agm010230982).

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 agm010230982
data_agm010230982
_cell_length_a     6.16969
_cell_length_b     6.16498
_cell_length_c     11.26415
_cell_angle_alpha  100.47954
_cell_angle_beta   89.93623
_cell_angle_gamma  99.57042
_cell_volume       415.24597
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.46142 0.76900 0.07722 1.00000
  Y3 Y 0.53858 0.23100 0.92278 1.00000
  Y4 Y 0.07676 0.46186 0.84525 1.00000
  Y5 Y 0.92324 0.53814 0.15475 1.00000
  Y6 Y 0.15226 0.92330 0.69099 1.00000
  Y7 Y 0.84774 0.07670 0.30901 1.00000
  Y8 Y 0.38615 0.30746 0.23221 1.00000
  Y9 Y 0.30762 0.84479 0.38579 1.00000
  Y10 Y 0.69238 0.15521 0.61421 1.00000
  Y11 Y 0.61385 0.69254 0.76779 1.00000
  Er1 Er 0.76902 0.61422 0.46181 1.00000
  Er2 Er 0.23098 0.38578 0.53819 1.00000
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