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Ho5(ThMn)2

Alexandria ALEX

Alex-ID: agm009706653 · Space group: C2/m (#12)

Basic Information

Formula
Ho5(ThMn)2
Alex-ID
agm009706653
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.99
ų
Cell a
7.5091
Å
Cell b
7.5091
Å
Cell c
8.4921
Å
α angle
85.76
°
β angle
85.76
°
γ angle
30.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5(ThMn)2
Ho
5.00 · 55.6%
Th
2.00 · 22.2%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
0.1390
eV/atom
Corrected total energy
-54.8254
eV
Raw total energy
-54.8254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
9.7068
Total magnetisation
1.9683
μB

Additional Information

Prototype ID

A2B2C5_343_spg12

Decomposition

Ho2Th Ho Ho2Mn17

Computed at

2024-03-29 19:03:31

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: agm009706653).

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 agm009706653
data_agm009706653
_cell_length_a     7.50911
_cell_length_b     7.50911
_cell_length_c     8.49209
_cell_angle_alpha  85.76068
_cell_angle_beta   85.76068
_cell_angle_gamma  30.17704
_cell_volume       239.99409
_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 0.66609 0.66609 0.04725 1.00000
  Ho2 Ho 0.33391 0.33391 0.95275 1.00000
  Ho3 Ho 0.81600 0.81600 0.62037 1.00000
  Ho4 Ho 0.18400 0.18400 0.37963 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.44149 0.44149 0.32592 1.00000
  Th2 Th 0.55851 0.55851 0.67408 1.00000
  Mn1 Mn 0.82567 0.82567 0.23194 1.00000
  Mn2 Mn 0.17433 0.17433 0.76806 1.00000
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