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Ho2Er2Tm5

Alexandria ALEX

Alex-ID: agm009401768 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Er2Tm5
Alex-ID
agm009401768
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.67
ų
Cell a
9.3505
Å
Cell b
9.3505
Å
Cell c
9.3417
Å
α angle
64.51
°
β angle
64.51
°
γ angle
21.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er2Tm5
Ho
2.00 · 22.2%
Er
2.00 · 22.2%
Tm
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
0.0002
eV/atom
Corrected total energy
-40.6384
eV
Raw total energy
-40.6384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4474
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_207_spg12

Decomposition

ErTm2 ErTm5 Ho7Er2

Computed at

2024-05-09 22:19:48.613438

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: agm009401768).

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 agm009401768
data_agm009401768
_cell_length_a     9.35047
_cell_length_b     9.35047
_cell_length_c     9.34169
_cell_angle_alpha  64.50689
_cell_angle_beta   64.50689
_cell_angle_gamma  21.71913
_cell_volume       271.67459
_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 0.81473 0.81473 0.83318 1.00000
  Ho2 Ho 0.18527 0.18527 0.16682 1.00000
  Er1 Er 0.48148 0.48148 0.83415 1.00000
  Er2 Er 0.51852 0.51852 0.16585 1.00000
  Tm1 Tm 0.66663 0.66663 0.50102 1.00000
  Tm2 Tm 0.33337 0.33337 0.49898 1.00000
  Tm3 Tm 0.85206 0.85206 0.16658 1.00000
  Tm4 Tm 0.14794 0.14794 0.83342 1.00000
  Tm5 Tm 0.00000 0.00000 0.50000 1.00000
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