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La6Y5Er2

Alexandria ALEX

Alex-ID: agm005649835 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
La6Y5Er2
Alex-ID
agm005649835
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
904.26
ų
Cell a
3.6580
Å
Cell b
11.7675
Å
Cell c
21.0074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Y5Er2
La
12.00 · 46.2%
Y
10.00 · 38.5%
Er
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
0.1103
eV/atom
Corrected total energy
-139.1442
eV
Raw total energy
-139.1442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.4455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

La7Y LaY2 LaEr2

Computed at

2023-06-21 10:09:21.093863

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: agm005649835).

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 agm005649835
data_agm005649835
_cell_length_a     3.65795
_cell_length_b     11.76748
_cell_length_c     21.00742
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       904.26238
_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
  La1 La 0.00000 0.08084 0.36581 1.00000
  La2 La 0.00000 0.91916 0.63419 1.00000
  La3 La 0.00000 0.58084 0.13419 1.00000
  La4 La 0.00000 0.41916 0.86581 1.00000
  La5 La 0.50000 0.32925 0.13663 1.00000
  La6 La 0.50000 0.67075 0.86337 1.00000
  La7 La 0.50000 0.82925 0.36337 1.00000
  La8 La 0.50000 0.17075 0.63663 1.00000
  La9 La 0.00000 0.56331 0.42041 1.00000
  La10 La 0.00000 0.43669 0.57959 1.00000
  La11 La 0.00000 0.06331 0.07959 1.00000
  La12 La 0.00000 0.93669 0.92041 1.00000
  Y1 Y 0.50000 0.30131 0.44108 1.00000
  Y2 Y 0.50000 0.69869 0.55892 1.00000
  Y3 Y 0.50000 0.80131 0.05892 1.00000
  Y4 Y 0.50000 0.19869 0.94108 1.00000
  Y5 Y 0.50000 0.59413 0.27356 1.00000
  Y6 Y 0.50000 0.40587 0.72644 1.00000
  Y7 Y 0.50000 0.09413 0.22644 1.00000
  Y8 Y 0.50000 0.90587 0.77356 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.33563 0.29076 1.00000
  Er2 Er 0.00000 0.66437 0.70924 1.00000
  Er3 Er 0.00000 0.83563 0.20924 1.00000
  Er4 Er 0.00000 0.16437 0.79076 1.00000
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