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HEAS Data Platform · Materials Science Database

Ho3Er2Tm5

Alexandria ALEX

Alex-ID: agm005603046 · Space group: C2/c (#15)

Basic Information

Formula
Ho3Er2Tm5
Alex-ID
agm005603046
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
627.92
ų
Cell a
9.3475
Å
Cell b
9.3441
Å
Cell c
10.9256
Å
α angle
125.76
°
β angle
125.76
°
γ angle
68.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Er2Tm5
Ho
6.00 · 30.0%
Er
4.00 · 20.0%
Tm
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2130
eV/atom
Formation energy
0.2050
eV/atom
Corrected total energy
-86.3370
eV
Raw total energy
-86.3370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
33.3770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

ErTm2 ErTm5 Ho7Er2

Computed at

2023-06-24 15:40:01.056673

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: agm005603046).

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 agm005603046
data_agm005603046
_cell_length_a     9.34748
_cell_length_b     9.34410
_cell_length_c     10.92560
_cell_angle_alpha  125.75738
_cell_angle_beta   125.76431
_cell_angle_gamma  68.50743
_cell_volume       627.92174
_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 0.23125 0.98125 0.96250 1.00000
  Ho2 Ho 0.76875 0.01875 0.03750 1.00000
  Ho3 Ho 0.73063 0.47636 0.25425 1.00000
  Ho4 Ho 0.26937 0.52364 0.74575 1.00000
  Ho5 Ho 0.02362 0.77790 0.25425 1.00000
  Ho6 Ho 0.97638 0.22210 0.74575 1.00000
  Er1 Er 0.77199 0.01778 0.74146 1.00000
  Er2 Er 0.22801 0.98222 0.25854 1.00000
  Er3 Er 0.46947 0.72367 0.74146 1.00000
  Er4 Er 0.53053 0.27633 0.25854 1.00000
  Tm1 Tm 0.27108 0.52108 0.04215 1.00000
  Tm2 Tm 0.72892 0.47892 0.95785 1.00000
  Tm3 Tm 0.02645 0.77645 0.55291 1.00000
  Tm4 Tm 0.52764 0.27764 0.55528 1.00000
  Tm5 Tm 0.97355 0.22355 0.44709 1.00000
  Tm6 Tm 0.47236 0.72236 0.44472 1.00000
  Tm7 Tm 0.86016 0.61019 0.73059 1.00000
  Tm8 Tm 0.13984 0.38981 0.26941 1.00000
  Tm9 Tm 0.37043 0.12039 0.73059 1.00000
  Tm10 Tm 0.62957 0.87961 0.26941 1.00000
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