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Ho12Er2Tm5

Alexandria ALEX

Alex-ID: agm005665194 · Space group: P-1 (#2)

Basic Information

Formula
Ho12Er2Tm5
Alex-ID
agm005665194
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
586.81
ų
Cell a
6.4117
Å
Cell b
8.7458
Å
Cell c
11.7563
Å
α angle
115.24
°
β angle
98.93
°
γ angle
81.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho12Er2Tm5
Ho
12.00 · 63.2%
Er
2.00 · 10.5%
Tm
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
0.0920
eV/atom
Corrected total energy
-84.6765
eV
Raw total energy
-84.6765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.4630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_341_spg2

Decomposition

Ho7Tm2 Ho7Er2 HoTm2

Computed at

2023-06-23 08:39:24.453163

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: agm005665194).

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 agm005665194
data_agm005665194
_cell_length_a     6.41173
_cell_length_b     8.74585
_cell_length_c     11.75634
_cell_angle_alpha  115.23664
_cell_angle_beta   98.92810
_cell_angle_gamma  81.66948
_cell_volume       586.81146
_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 0.94477 0.11179 0.26859 1.00000
  Ho2 Ho 0.03066 0.63038 0.86939 1.00000
  Ho3 Ho 0.66834 0.70262 0.07546 1.00000
  Ho4 Ho 0.22261 0.55550 0.45905 1.00000
  Ho5 Ho 0.70347 0.68990 0.35821 1.00000
  Ho6 Ho 0.52538 0.93435 0.63708 1.00000
  Ho7 Ho 0.47462 0.06565 0.36292 1.00000
  Ho8 Ho 0.77739 0.44450 0.54095 1.00000
  Ho9 Ho 0.29653 0.31010 0.64179 1.00000
  Ho10 Ho 0.96934 0.36962 0.13061 1.00000
  Ho11 Ho 0.33166 0.29738 0.92454 1.00000
  Ho12 Ho 0.05523 0.88821 0.73141 1.00000
  Er1 Er 0.73506 0.01676 0.95973 1.00000
  Er2 Er 0.26494 0.98324 0.04027 1.00000
  Tm1 Tm 0.48885 0.67162 0.78228 1.00000
  Tm2 Tm 0.19673 0.71015 0.19938 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.80327 0.28985 0.80062 1.00000
  Tm5 Tm 0.51115 0.32838 0.21772 1.00000
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