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Ho4Er5Th2

Alexandria ALEX

Alex-ID: agm005651745 · Space group: P-1 (#2)

Basic Information

Formula
Ho4Er5Th2
Alex-ID
agm005651745
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
343.50
ų
Cell a
3.5137
Å
Cell b
11.1357
Å
Cell c
8.7810
Å
α angle
91.00
°
β angle
90.31
°
γ angle
89.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Er5Th2
Ho
4.00 · 36.4%
Er
5.00 · 45.5%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
0.0536
eV/atom
Corrected total energy
-55.3834
eV
Raw total energy
-55.3834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5995
Total magnetisation
-0.0038
μB

Additional Information

Prototype ID

A2B4C5_724_spg2

Decomposition

HoEr5 Ho2Th Er2Th

Computed at

2023-06-21 17:15:04.938729

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: agm005651745).

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 agm005651745
data_agm005651745
_cell_length_a     3.51369
_cell_length_b     11.13573
_cell_length_c     8.78098
_cell_angle_alpha  90.99699
_cell_angle_beta   90.30710
_cell_angle_gamma  89.33548
_cell_volume       343.49862
_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 0.25120 0.20388 0.73139 1.00000
  Ho2 Ho 0.21262 0.73848 0.91579 1.00000
  Ho3 Ho 0.74880 0.79612 0.26861 1.00000
  Ho4 Ho 0.78738 0.26152 0.08421 1.00000
  Er1 Er 0.74510 0.47859 0.81952 1.00000
  Er2 Er 0.25490 0.52141 0.18048 1.00000
  Er3 Er 0.76771 0.91341 0.64158 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.23229 0.08659 0.35842 1.00000
  Th1 Th 0.75127 0.36233 0.45477 1.00000
  Th2 Th 0.24873 0.63767 0.54523 1.00000
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