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Ho12ErTm2

Alexandria ALEX

Alex-ID: agm005808680 · Space group: C2/m (#12)

Basic Information

Formula
Ho12ErTm2
Alex-ID
agm005808680
Elements
3
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
934.52
ų
Cell a
6.5210
Å
Cell b
6.5210
Å
Cell c
24.7787
Å
α angle
83.39
°
β angle
96.61
°
γ angle
65.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho12ErTm2
Ho
24.00 · 80.0%
Er
2.00 · 6.7%
Tm
4.00 · 13.3%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
0.1214
eV/atom
Corrected total energy
-133.2552
eV
Raw total energy
-133.2552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
46.1653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_72_spg12

Decomposition

Ho7Tm2 Ho7Er2 Ho

Computed at

2023-07-20 00:50:42.238977

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: agm005808680).

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 agm005808680
data_agm005808680
_cell_length_a     6.52098
_cell_length_b     6.52098
_cell_length_c     24.77869
_cell_angle_alpha  83.38889
_cell_angle_beta   96.61111
_cell_angle_gamma  65.21437
_cell_volume       934.51906
_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 0.58986 0.38727 0.79946 1.00000
  Ho2 Ho 0.11273 0.91014 0.79946 1.00000
  Ho3 Ho 0.89616 0.60384 0.85754 1.00000
  Ho4 Ho 0.44653 0.55213 0.92650 1.00000
  Ho5 Ho 0.97757 0.98284 0.32932 1.00000
  Ho6 Ho 0.05347 0.94787 0.07350 1.00000
  Ho7 Ho 0.67817 0.34767 0.55526 1.00000
  Ho8 Ho 0.51716 0.52243 0.32932 1.00000
  Ho9 Ho 0.40701 0.09299 0.87108 1.00000
  Ho10 Ho 0.60384 0.89616 0.14246 1.00000
  Ho11 Ho 0.19325 0.30675 0.59554 1.00000
  Ho12 Ho 0.82183 0.15233 0.44474 1.00000
  Ho13 Ho 0.98284 0.97757 0.67068 1.00000
  Ho14 Ho 0.30675 0.19325 0.40446 1.00000
  Ho15 Ho 0.09299 0.40701 0.12892 1.00000
  Ho16 Ho 0.85833 0.64167 0.43792 1.00000
  Ho17 Ho 0.64167 0.85833 0.56208 1.00000
  Ho18 Ho 0.91014 0.11273 0.20054 1.00000
  Ho19 Ho 0.15233 0.82183 0.55526 1.00000
  Ho20 Ho 0.52243 0.51716 0.67068 1.00000
  Ho21 Ho 0.94787 0.05347 0.92650 1.00000
  Ho22 Ho 0.38727 0.58986 0.20054 1.00000
  Ho23 Ho 0.34767 0.67817 0.44474 1.00000
  Ho24 Ho 0.55213 0.44653 0.07350 1.00000
  Er1 Er 0.50454 0.99546 0.00595 1.00000
  Er2 Er 0.99546 0.50454 0.99405 1.00000
  Tm1 Tm 0.43815 0.06185 0.26766 1.00000
  Tm2 Tm 0.96115 0.53885 0.26751 1.00000
  Tm3 Tm 0.06185 0.43815 0.73234 1.00000
  Tm4 Tm 0.53885 0.96115 0.73249 1.00000
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