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Ho2Er5Tm12

Alexandria ALEX

Alex-ID: agm005665274 · Space group: P-1 (#2)

Basic Information

Formula
Ho2Er5Tm12
Alex-ID
agm005665274
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
578.86
ų
Cell a
6.3964
Å
Cell b
8.7188
Å
Cell c
11.6922
Å
α angle
115.44
°
β angle
99.29
°
γ angle
81.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er5Tm12
Ho
2.00 · 10.5%
Er
5.00 · 26.3%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
0.0964
eV/atom
Corrected total energy
-83.7983
eV
Raw total energy
-83.7983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.4213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_341_spg2

Decomposition

ErTm2 ErTm5 Ho7Er2

Computed at

2023-06-23 08:40:38.243607

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: agm005665274).

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 agm005665274
data_agm005665274
_cell_length_a     6.39637
_cell_length_b     8.71880
_cell_length_c     11.69225
_cell_angle_alpha  115.43836
_cell_angle_beta   99.29397
_cell_angle_gamma  81.50732
_cell_volume       578.86413
_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 0.73579 0.01493 0.96013 1.00000
  Ho2 Ho 0.26421 0.98507 0.03987 1.00000
  Er1 Er 0.48709 0.67081 0.78081 1.00000
  Er2 Er 0.20000 0.70898 0.19720 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.80000 0.29102 0.80280 1.00000
  Er5 Er 0.51291 0.32919 0.21919 1.00000
  Tm1 Tm 0.94814 0.11328 0.26955 1.00000
  Tm2 Tm 0.03245 0.62848 0.86909 1.00000
  Tm3 Tm 0.66913 0.70573 0.07779 1.00000
  Tm4 Tm 0.22109 0.55772 0.45889 1.00000
  Tm5 Tm 0.70233 0.69001 0.36159 1.00000
  Tm6 Tm 0.52183 0.93557 0.63791 1.00000
  Tm7 Tm 0.47817 0.06443 0.36209 1.00000
  Tm8 Tm 0.77891 0.44228 0.54111 1.00000
  Tm9 Tm 0.29767 0.30999 0.63841 1.00000
  Tm10 Tm 0.96755 0.37152 0.13091 1.00000
  Tm11 Tm 0.33087 0.29427 0.92221 1.00000
  Tm12 Tm 0.05186 0.88672 0.73045 1.00000
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