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Ho2(ErTm2)3

Alexandria ALEX

Alex-ID: agm005596972 · Space group: R-3m (#166)

Basic Information

Formula
Ho2(ErTm2)3
Alex-ID
agm005596972
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
379.28
ų
Cell a
4.4724
Å
Cell b
4.4724
Å
Cell c
22.0468
Å
α angle
84.18
°
β angle
84.18
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2(ErTm2)3
Ho
2.00 · 18.2%
Er
3.00 · 27.3%
Tm
6.00 · 54.5%

Energy & Stability

Energy above hull
0.8297
eV/atom
Formation energy
0.8209
eV/atom
Corrected total energy
-40.6450
eV
Raw total energy
-40.6450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_246_spg166

Decomposition

ErTm2 ErTm5 Ho7Er2

Computed at

2023-06-14 19:34:07.234570

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: agm005596972).

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 agm005596972
data_agm005596972
_cell_length_a     4.47241
_cell_length_b     4.47241
_cell_length_c     22.04680
_cell_angle_alpha  84.17847
_cell_angle_beta   84.17847
_cell_angle_gamma  60.00001
_cell_volume       379.28057
_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
  Ho1 Ho 0.53067 0.53067 0.40798 1.00000
  Ho2 Ho 0.46933 0.46933 0.59202 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.73850 0.73850 0.78450 1.00000
  Er3 Er 0.26150 0.26150 0.21550 1.00000
  Tm1 Tm 0.89415 0.89415 0.31757 1.00000
  Tm2 Tm 0.10585 0.10585 0.68243 1.00000
  Tm3 Tm 0.82934 0.82934 0.51199 1.00000
  Tm4 Tm 0.17066 0.17066 0.48801 1.00000
  Tm5 Tm 0.63061 0.63061 0.10817 1.00000
  Tm6 Tm 0.36939 0.36939 0.89183 1.00000
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