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La6HoEr5

Alexandria ALEX

Alex-ID: agm006118048 · Space group: C2/m (#12)

Basic Information

Formula
La6HoEr5
Alex-ID
agm006118048
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.08
ų
Cell a
6.1537
Å
Cell b
7.4154
Å
Cell c
9.6382
Å
α angle
67.33
°
β angle
86.75
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6HoEr5
Er
5.00 · 41.7%
Ho
1.00 · 8.3%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
0.0253
eV/atom
Corrected total energy
-56.6537
eV
Raw total energy
-56.6537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
17.9078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_84_spg12

Decomposition

La7Er LaHo2 LaEr2

Computed at

2023-08-30 00:28:46.062906

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: agm006118048).

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 agm006118048
data_agm006118048
_cell_length_a     6.15370
_cell_length_b     7.41536
_cell_length_c     9.63824
_cell_angle_alpha  67.33329
_cell_angle_beta   86.74708
_cell_angle_gamma  89.97296
_cell_volume       405.07800
_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
  Er1 Er 0.66635 0.16678 0.66636 1.00000
  Er2 Er 0.33347 0.33328 0.33343 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66653 0.66672 0.66657 1.00000
  Er5 Er 0.33365 0.83322 0.33364 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  La1 La 0.83343 0.58334 0.33331 1.00000
  La2 La 0.83343 0.08333 0.33339 1.00000
  La3 La 0.49999 0.74997 0.99993 1.00000
  La4 La 0.50001 0.25003 0.00007 1.00000
  La5 La 0.16657 0.91667 0.66661 1.00000
  La6 La 0.16657 0.41666 0.66669 1.00000
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