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Ho5Er3Tm2

Alexandria ALEX

Alex-ID: agm005603034 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ho5Er3Tm2
Alex-ID
agm005603034
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
632.80
ų
Cell a
9.3864
Å
Cell b
9.3666
Å
Cell c
9.3656
Å
α angle
108.34
°
β angle
108.43
°
γ angle
111.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Er3Tm2
Ho
10.00 · 50.0%
Er
6.00 · 30.0%
Tm
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2114
eV/atom
Formation energy
0.2058
eV/atom
Corrected total energy
-86.9332
eV
Raw total energy
-86.9332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
36.7928
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Er2Tm ErTm2 Ho7Er2

Computed at

2023-06-24 15:01:50.177678

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: agm005603034).

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 agm005603034
data_agm005603034
_cell_length_a     9.38637
_cell_length_b     9.36658
_cell_length_c     9.36565
_cell_angle_alpha  108.34177
_cell_angle_beta   108.42906
_cell_angle_gamma  111.71023
_cell_volume       632.79654
_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 0.22491 0.47491 0.94982 1.00000
  Ho2 Ho 0.77509 0.52509 0.05018 1.00000
  Ho3 Ho 0.97231 0.72231 0.44462 1.00000
  Ho4 Ho 0.47682 0.22682 0.45364 1.00000
  Ho5 Ho 0.02769 0.27769 0.55538 1.00000
  Ho6 Ho 0.52318 0.77318 0.54636 1.00000
  Ho7 Ho 0.88900 0.60691 0.74424 1.00000
  Ho8 Ho 0.11100 0.39309 0.25576 1.00000
  Ho9 Ho 0.35523 0.13732 0.74423 1.00000
  Ho10 Ho 0.64477 0.86268 0.25577 1.00000
  Er1 Er 0.27094 0.02094 0.04188 1.00000
  Er2 Er 0.72906 0.97906 0.95812 1.00000
  Er3 Er 0.51412 0.46792 0.24690 1.00000
  Er4 Er 0.48588 0.53208 0.75310 1.00000
  Er5 Er 0.23278 0.77898 0.24690 1.00000
  Er6 Er 0.76722 0.22102 0.75310 1.00000
  Tm1 Tm 0.96552 0.01282 0.74387 1.00000
  Tm2 Tm 0.03448 0.98718 0.25613 1.00000
  Tm3 Tm 0.27835 0.73105 0.74387 1.00000
  Tm4 Tm 0.72165 0.26895 0.25613 1.00000
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