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La2Ho(ErTm)2

Alexandria ALEX

Alex-ID: agm018432604 · Space group: R3m (#160)

Basic Information

Formula
La2Ho(ErTm)2
Alex-ID
agm018432604
Elements
4
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
225.27
ų
Cell a
3.5874
Å
Cell b
3.5874
Å
Cell c
20.3304
Å
α angle
85.07
°
β angle
94.93
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ho(ErTm)2
La
2.00 · 28.6%
Ho
1.00 · 14.3%
Er
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-32.3788
eV
Raw total energy
-32.3788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_138_spg164

Decomposition

ErTm5 La7Tm LaHo2 LaEr2

Computed at

2025-04-18 03:45:03

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: agm018432604).

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 agm018432604
data_agm018432604
_cell_length_a     3.58736
_cell_length_b     3.58736
_cell_length_c     20.33045
_cell_angle_alpha  85.06929
_cell_angle_beta   94.93071
_cell_angle_gamma  120.08486
_cell_volume       225.27181
_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 0.18870 0.81130 0.78367 1.00000
  La2 La 0.66619 0.33381 0.21588 1.00000
  Ho1 Ho 0.09214 0.90786 0.50170 1.00000
  Er1 Er 0.28203 0.71797 0.06616 1.00000
  Er2 Er 0.90266 0.09734 0.92918 1.00000
  Tm1 Tm 0.38298 0.61702 0.36387 1.00000
  Tm2 Tm 0.47363 0.52637 0.63954 1.00000
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