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Ho7(ErTh)2

Alexandria ALEX

Alex-ID: agm005569167 · Space group: C2/m (#12)

Basic Information

Formula
Ho7(ErTh)2
Alex-ID
agm005569167
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.41
ų
Cell a
6.4889
Å
Cell b
6.4889
Å
Cell c
8.6751
Å
α angle
98.23
°
β angle
98.23
°
γ angle
95.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho7(ErTh)2
Ho
7.00 · 63.6%
Er
2.00 · 18.2%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1555
eV/atom
Formation energy
0.1458
eV/atom
Corrected total energy
-54.4162
eV
Raw total energy
-54.4162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2549
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C7_231_spg12

Decomposition

Ho7Er2 HoEr5 Ho2Th

Computed at

2023-06-04 15:09:02.758418

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: agm005569167).

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 agm005569167
data_agm005569167
_cell_length_a     6.48895
_cell_length_b     6.48895
_cell_length_c     8.67509
_cell_angle_alpha  98.23446
_cell_angle_beta   98.23447
_cell_angle_gamma  95.28196
_cell_volume       355.41363
_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 0.91541 0.55335 0.20232 1.00000
  Ho2 Ho 0.44665 0.08459 0.79768 1.00000
  Ho3 Ho 0.08459 0.44665 0.79768 1.00000
  Ho4 Ho 0.55335 0.91541 0.20232 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Ho6 Ho 0.85043 0.85043 0.58969 1.00000
  Ho7 Ho 0.14957 0.14957 0.41031 1.00000
  Er1 Er 0.61006 0.61006 0.84692 1.00000
  Er2 Er 0.38994 0.38994 0.15308 1.00000
  Th1 Th 0.32434 0.67566 0.50000 1.00000
  Th2 Th 0.67566 0.32434 0.50000 1.00000
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