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Ho8Er3Th

Alexandria ALEX

Alex-ID: agm005962210 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho8Er3Th
Alex-ID
agm005962210
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
447.49
ų
Cell a
7.6374
Å
Cell b
7.6374
Å
Cell c
9.3820
Å
α angle
114.02
°
β angle
114.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Er3Th
Ho
8.00 · 66.7%
Er
3.00 · 25.0%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.7736
eV/atom
Formation energy
0.7671
eV/atom
Corrected total energy
-48.5335
eV
Raw total energy
-48.5335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_9_spg139

Decomposition

Ho7Er2 HoEr5 Ho2Th

Computed at

2023-09-08 02:46:55.428135

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: agm005962210).

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 agm005962210
data_agm005962210
_cell_length_a     7.63738
_cell_length_b     7.63738
_cell_length_c     9.38197
_cell_angle_alpha  114.01804
_cell_angle_beta   114.01805
_cell_angle_gamma  89.99999
_cell_volume       447.49258
_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 0.87490 0.37506 0.24996 1.00000
  Ho2 Ho 0.37506 0.37506 0.24996 1.00000
  Ho3 Ho 0.12510 0.12510 0.75004 1.00000
  Ho4 Ho 0.62494 0.12510 0.75004 1.00000
  Ho5 Ho 0.37506 0.87490 0.24996 1.00000
  Ho6 Ho 0.87490 0.87490 0.24996 1.00000
  Ho7 Ho 0.62494 0.62494 0.75004 1.00000
  Ho8 Ho 0.12510 0.62494 0.75004 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.75000 0.25000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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