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HoEr5Tm3

Alexandria ALEX

Alex-ID: agm005962012 · Space group: C2/c (#15)

Basic Information

Formula
HoEr5Tm3
Alex-ID
agm005962012
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
648.71
ų
Cell a
7.5536
Å
Cell b
9.2722
Å
Cell c
10.6913
Å
α angle
106.80
°
β angle
90.00
°
γ angle
114.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr5Tm3
Ho
2.00 · 11.1%
Er
10.00 · 55.6%
Tm
6.00 · 33.3%

Energy & Stability

Energy above hull
0.7273
eV/atom
Formation energy
0.7190
eV/atom
Corrected total energy
-68.6725
eV
Raw total energy
-68.6725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
16.8740
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5_28_spg15

Decomposition

Er2Tm ErTm2 Ho7Er2

Computed at

2023-07-31 21:51:22.943860

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: agm005962012).

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 agm005962012
data_agm005962012
_cell_length_a     7.55363
_cell_length_b     9.27221
_cell_length_c     10.69126
_cell_angle_alpha  106.80133
_cell_angle_beta   89.99999
_cell_angle_gamma  114.03697
_cell_volume       648.71276
_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 0.75188 0.00000 0.75000 1.00000
  Ho2 Ho 0.24812 1.00000 0.25000 1.00000
  Er1 Er 0.25287 1.00000 0.75000 1.00000
  Er2 Er 0.58437 0.66602 0.91785 1.00000
  Er3 Er 0.91537 0.33252 0.08555 1.00000
  Er4 Er 0.41563 0.33398 0.08215 1.00000
  Er5 Er 0.58284 0.66748 0.41445 1.00000
  Er6 Er 0.74713 0.00000 0.25000 1.00000
  Er7 Er 0.08166 0.66602 0.41785 1.00000
  Er8 Er 0.91834 0.33398 0.58215 1.00000
  Er9 Er 0.41716 0.33252 0.58555 1.00000
  Er10 Er 0.08463 0.66748 0.91445 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.66344 0.33383 0.33410 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.33656 0.66617 0.66590 1.00000
  Tm5 Tm 0.67038 0.33383 0.83410 1.00000
  Tm6 Tm 0.32962 0.66617 0.16590 1.00000
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