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Ho12Er5Tm2

Alexandria ALEX

Alex-ID: agm005665145 · Space group: P-1 (#2)

Basic Information

Formula
Ho12Er5Tm2
Alex-ID
agm005665145
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
587.94
ų
Cell a
6.4119
Å
Cell b
11.5763
Å
Cell c
11.7543
Å
α angle
114.04
°
β angle
81.16
°
γ angle
131.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho12Er5Tm2
Ho
12.00 · 63.2%
Er
5.00 · 26.3%
Tm
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
0.0909
eV/atom
Corrected total energy
-84.9730
eV
Raw total energy
-84.9730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.8533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_341_spg2

Decomposition

Er2Tm ErTm2 Ho7Er2

Computed at

2023-06-23 08:39:45.379251

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: agm005665145).

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 agm005665145
data_agm005665145
_cell_length_a     6.41193
_cell_length_b     11.57626
_cell_length_c     11.75426
_cell_angle_alpha  114.04215
_cell_angle_beta   81.16031
_cell_angle_gamma  131.51240
_cell_volume       587.94103
_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 0.16640 0.11138 0.26808 1.00000
  Ho2 Ho 0.03711 0.70394 0.07602 1.00000
  Ho3 Ho 0.59888 0.63030 0.86955 1.00000
  Ho4 Ho 0.98643 0.68922 0.35889 1.00000
  Ho5 Ho 0.33363 0.55643 0.45927 1.00000
  Ho6 Ho 0.41018 0.93610 0.63780 1.00000
  Ho7 Ho 0.58982 0.06390 0.36220 1.00000
  Ho8 Ho 0.01357 0.31078 0.64111 1.00000
  Ho9 Ho 0.66637 0.44357 0.54073 1.00000
  Ho10 Ho 0.96289 0.29606 0.92398 1.00000
  Ho11 Ho 0.40112 0.36970 0.13045 1.00000
  Ho12 Ho 0.83360 0.88862 0.73192 1.00000
  Er1 Er 0.18369 0.67239 0.78233 1.00000
  Er2 Er 0.51412 0.70966 0.19805 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.48588 0.29034 0.80195 1.00000
  Er5 Er 0.81631 0.32761 0.21767 1.00000
  Tm1 Tm 0.71923 0.98376 0.03955 1.00000
  Tm2 Tm 0.28077 0.01624 0.96045 1.00000
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