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Ho2Er5Th4

Alexandria ALEX

Alex-ID: agm005653538 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Er5Th4
Alex-ID
agm005653538
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.29
ų
Cell a
3.5580
Å
Cell b
9.3105
Å
Cell c
11.7932
Å
α angle
106.87
°
β angle
81.39
°
γ angle
112.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er5Th4
Ho
2.00 · 18.2%
Er
5.00 · 45.5%
Th
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
0.0245
eV/atom
Corrected total energy
-61.3915
eV
Raw total energy
-61.3915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_541_spg12

Decomposition

Ho2Th HoErTh2 Er2Th

Computed at

2023-06-21 18:47:19.822625

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: agm005653538).

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 agm005653538
data_agm005653538
_cell_length_a     3.55795
_cell_length_b     9.31050
_cell_length_c     11.79324
_cell_angle_alpha  106.86579
_cell_angle_beta   81.38726
_cell_angle_gamma  112.40882
_cell_volume       345.29278
_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 0.86959 0.27978 0.81994 1.00000
  Ho2 Ho 0.13041 0.72022 0.18006 1.00000
  Er1 Er 0.95875 0.09521 0.27331 1.00000
  Er2 Er 0.04125 0.90479 0.72669 1.00000
  Er3 Er 0.58677 0.81400 0.45504 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.41323 0.18600 0.54496 1.00000
  Th1 Th 0.77063 0.45238 0.36437 1.00000
  Th2 Th 0.31686 0.36294 0.09207 1.00000
  Th3 Th 0.22937 0.54762 0.63563 1.00000
  Th4 Th 0.68314 0.63706 0.90793 1.00000
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