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Ho5Er5Th2

Alexandria ALEX

Alex-ID: agm005646510 · Space group: C2/m (#12)

Basic Information

Formula
Ho5Er5Th2
Alex-ID
agm005646510
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.74
ų
Cell a
5.6052
Å
Cell b
11.7979
Å
Cell c
6.5776
Å
α angle
93.46
°
β angle
64.78
°
γ angle
76.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Er5Th2
Ho
5.00 · 41.7%
Er
5.00 · 41.7%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
0.0866
eV/atom
Corrected total energy
-59.5127
eV
Raw total energy
-59.5127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
21.8557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_28_spg12

Decomposition

HoEr5 Ho2Th

Computed at

2023-06-19 06:13:12.610435

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: agm005646510).

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 agm005646510
data_agm005646510
_cell_length_a     5.60523
_cell_length_b     11.79791
_cell_length_c     6.57765
_cell_angle_alpha  93.46123
_cell_angle_beta   64.78085
_cell_angle_gamma  76.25790
_cell_volume       375.73743
_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 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.65613 0.79549 0.89224 1.00000
  Ho3 Ho 0.32497 0.96402 0.38603 1.00000
  Ho4 Ho 0.67503 0.03598 0.61397 1.00000
  Ho5 Ho 0.34387 0.20451 0.10776 1.00000
  Er1 Er 0.66691 0.29088 0.37529 1.00000
  Er2 Er 0.00685 0.24790 0.73840 1.00000
  Er3 Er 0.99315 0.75210 0.26160 1.00000
  Er4 Er 0.33309 0.70912 0.62471 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.32552 0.46183 0.88713 1.00000
  Th2 Th 0.67448 0.53817 0.11287 1.00000
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