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Ho2(ErTm)3

Alexandria ALEX

Alex-ID: agm009656975 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ho2(ErTm)3
Alex-ID
agm009656975
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
489.91
ų
Cell a
5.5298
Å
Cell b
6.1889
Å
Cell c
14.3150
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2(ErTm)3
Ho
4.00 · 25.0%
Er
6.00 · 37.5%
Tm
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.0021
eV/atom
Corrected total energy
-72.5539
eV
Raw total energy
-72.5539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
26.0311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_297_spg51

Decomposition

Er2Tm ErTm2 Ho7Er2

Computed at

2024-05-14 02:46:49.784220

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: agm009656975).

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 agm009656975
data_agm009656975
_cell_length_a     5.52980
_cell_length_b     6.18888
_cell_length_c     14.31503
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       489.90768
_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 0.00000 0.83353 0.87498 1.00000
  Ho2 Ho 0.50000 0.16647 0.37498 1.00000
  Ho3 Ho 0.00000 0.83353 0.12502 1.00000
  Ho4 Ho 0.50000 0.16647 0.62502 1.00000
  Er1 Er 0.50000 0.66655 0.25014 1.00000
  Er2 Er 0.00000 0.33345 0.75014 1.00000
  Er3 Er 0.50000 0.66655 0.74986 1.00000
  Er4 Er 0.00000 0.33345 0.24986 1.00000
  Er5 Er 0.00000 0.33379 0.50000 1.00000
  Er6 Er 0.50000 0.66621 0.00000 1.00000
  Tm1 Tm 0.00000 0.83332 0.37528 1.00000
  Tm2 Tm 0.50000 0.16668 0.87528 1.00000
  Tm3 Tm 0.00000 0.83332 0.62472 1.00000
  Tm4 Tm 0.50000 0.16668 0.12472 1.00000
  Tm5 Tm 0.50000 0.66679 0.50000 1.00000
  Tm6 Tm 0.00000 0.33321 0.00000 1.00000
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