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La5(YEr6)2

Alexandria ALEX

Alex-ID: agm005654018 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
La5(YEr6)2
Alex-ID
agm005654018
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
615.53
ų
Cell a
6.1998
Å
Cell b
12.8839
Å
Cell c
12.8865
Å
α angle
127.83
°
β angle
85.35
°
γ angle
124.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(YEr6)2
La
5.00 · 26.3%
Y
2.00 · 10.5%
Er
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
0.0313
eV/atom
Corrected total energy
-91.7232
eV
Raw total energy
-91.7232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.6520
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5C12_344_spg2

Decomposition

LaY2 YEr5 LaEr2

Computed at

2023-06-27 16:28:29.926135

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: agm005654018).

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 agm005654018
data_agm005654018
_cell_length_a     6.19980
_cell_length_b     12.88387
_cell_length_c     12.88649
_cell_angle_alpha  127.83334
_cell_angle_beta   85.35410
_cell_angle_gamma  124.16893
_cell_volume       615.53493
_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 0.21491 0.47597 0.55414 1.00000
  La2 La 0.53031 0.68743 0.13326 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.46969 0.31257 0.86674 1.00000
  La5 La 0.78509 0.52403 0.44586 1.00000
  Y1 Y 0.73564 0.15441 0.18127 1.00000
  Y2 Y 0.26436 0.84559 0.81873 1.00000
  Er1 Er 0.15858 0.10316 0.28608 1.00000
  Er2 Er 0.10774 0.73874 0.02666 1.00000
  Er3 Er 0.68837 0.79152 0.92198 1.00000
  Er4 Er 0.94929 0.63112 0.23645 1.00000
  Er5 Er 0.36528 0.57750 0.34005 1.00000
  Er6 Er 0.42319 0.94809 0.60596 1.00000
  Er7 Er 0.57681 0.05191 0.39404 1.00000
  Er8 Er 0.05071 0.36888 0.76355 1.00000
  Er9 Er 0.63472 0.42250 0.65995 1.00000
  Er10 Er 0.89226 0.26126 0.97334 1.00000
  Er11 Er 0.31163 0.20848 0.07802 1.00000
  Er12 Er 0.84142 0.89684 0.71392 1.00000
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