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Ho5Tm8Th

Alexandria ALEX

Alex-ID: agm006113765 · Space group: I-4 (#82)

Basic Information

Formula
Ho5Tm8Th
Alex-ID
agm006113765
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
446.17
ų
Cell a
8.3402
Å
Cell b
8.3402
Å
Cell c
8.3402
Å
α angle
110.48
°
β angle
107.46
°
γ angle
110.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Tm8Th
Ho
5.00 · 35.7%
Tm
8.00 · 57.1%
Th
1.00 · 7.1%

Energy & Stability

Energy above hull
0.3000
eV/atom
Formation energy
0.2900
eV/atom
Corrected total energy
-62.0265
eV
Raw total energy
-62.0265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5452
Total magnetisation
1.0144
μB

Additional Information

Prototype ID

AB5C8_156_spg5

Decomposition

HoTm2 HoTm5 Ho2Th

Computed at

2023-08-11 03:25:28.852903

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: agm006113765).

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 agm006113765
data_agm006113765
_cell_length_a     8.34016
_cell_length_b     8.34016
_cell_length_c     8.34016
_cell_angle_alpha  110.48490
_cell_angle_beta   107.46238
_cell_angle_gamma  110.48487
_cell_volume       446.17148
_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 0.03337 0.33014 0.13204 1.00000
  Ho2 Ho 0.86796 0.90133 0.19810 1.00000
  Ho3 Ho 0.80190 0.66986 0.70323 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  Ho5 Ho 0.29677 0.09867 0.96663 1.00000
  Tm1 Tm 0.15344 0.73739 0.07627 1.00000
  Tm2 Tm 0.92373 0.07717 0.66112 1.00000
  Tm3 Tm 0.74195 0.25701 0.34508 1.00000
  Tm4 Tm 0.65492 0.39687 0.91193 1.00000
  Tm5 Tm 0.51506 0.60313 0.25805 1.00000
  Tm6 Tm 0.58396 0.92283 0.84656 1.00000
  Tm7 Tm 0.33888 0.26261 0.41604 1.00000
  Tm8 Tm 0.08807 0.74299 0.48494 1.00000
  Th1 Th 0.25000 0.50000 0.75000 1.00000
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