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Ho5Er2Tm5

Alexandria ALEX

Alex-ID: agm003374899 · Space group: C2/m (#12)

Basic Information

Formula
Ho5Er2Tm5
Alex-ID
agm003374899
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.15
ų
Cell a
4.9445
Å
Cell b
7.8203
Å
Cell c
11.0640
Å
α angle
115.07
°
β angle
90.00
°
γ angle
108.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Er2Tm5
Ho
5.00 · 41.7%
Er
2.00 · 16.7%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-54.0949
eV
Raw total energy
-54.0949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
15.4815
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

ErTm5 Ho7Er2 HoTm2

Computed at

2022-02-08 18:13:14.991064

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: agm003374899).

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 agm003374899
data_agm003374899
_cell_length_a     4.94448
_cell_length_b     7.82033
_cell_length_c     11.06400
_cell_angle_alpha  115.06973
_cell_angle_beta   90.00000
_cell_angle_gamma  108.42902
_cell_volume       363.14626
_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 0.16618 0.33237 0.49962 1.00000
  Ho2 Ho 0.75035 0.50070 0.75060 1.00000
  Ho3 Ho 0.24965 0.49930 0.24940 1.00000
  Ho4 Ho 0.83382 0.66763 0.50038 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.08325 0.16649 0.75039 1.00000
  Er2 Er 0.91675 0.83351 0.24961 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.66696 0.33391 0.00017 1.00000
  Tm3 Tm 0.58311 0.16622 0.24985 1.00000
  Tm4 Tm 0.41689 0.83378 0.75015 1.00000
  Tm5 Tm 0.33304 0.66609 0.99983 1.00000
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