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Ho4Tm2Th

Alexandria ALEX

Alex-ID: agm014297488 · Space group: R-3m (#166)

Basic Information

Formula
Ho4Tm2Th
Alex-ID
agm014297488
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.51
ų
Cell a
19.7177
Å
Cell b
19.7177
Å
Cell c
19.7177
Å
α angle
10.41
°
β angle
10.41
°
γ angle
10.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Tm2Th
Ho
4.00 · 57.1%
Tm
2.00 · 28.6%
Th
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
0.0109
eV/atom
Corrected total energy
-34.6030
eV
Raw total energy
-34.6030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
12.5759
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_1248_spg166

Decomposition

HoTm2 Ho7Tm2 Ho2Th

Computed at

2025-04-18 05:09:14

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: agm014297488).

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 agm014297488
data_agm014297488
_cell_length_a     19.71769
_cell_length_b     19.71769
_cell_length_c     19.71769
_cell_angle_alpha  10.41378
_cell_angle_beta   10.41378
_cell_angle_gamma  10.41378
_cell_volume       217.50878
_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 0.61977 0.61977 0.61977 1.00000
  Ho2 Ho 0.90419 0.90419 0.90419 1.00000
  Ho3 Ho 0.38023 0.38023 0.38023 1.00000
  Ho4 Ho 0.09581 0.09581 0.09581 1.00000
  Tm1 Tm 0.81013 0.81013 0.81013 1.00000
  Tm2 Tm 0.18987 0.18987 0.18987 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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