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Ho(TmTh2)2

Alexandria ALEX

Alex-ID: agm003455705 · Space group: R-3m (#166)

Basic Information

Formula
Ho(TmTh2)2
Alex-ID
agm003455705
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
220.15
ų
Cell a
3.5597
Å
Cell b
3.5597
Å
Cell c
20.1670
Å
α angle
84.94
°
β angle
84.94
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(TmTh2)2
Ho
1.00 · 14.3%
Tm
2.00 · 28.6%
Th
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
0.0331
eV/atom
Corrected total energy
-42.9790
eV
Raw total energy
-42.9790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1076_spg166

Decomposition

Tm2Th Th HoTh

Computed at

2022-02-17 18:09:57.304674

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: agm003455705).

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 agm003455705
data_agm003455705
_cell_length_a     3.55968
_cell_length_b     3.55968
_cell_length_c     20.16702
_cell_angle_alpha  84.93677
_cell_angle_beta   84.93677
_cell_angle_gamma  60.00000
_cell_volume       220.15465
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.42798 0.42798 0.71606 1.00000
  Tm2 Tm 0.57202 0.57202 0.28394 1.00000
  Th1 Th 0.14315 0.14315 0.57055 1.00000
  Th2 Th 0.28573 0.28573 0.14281 1.00000
  Th3 Th 0.71427 0.71427 0.85719 1.00000
  Th4 Th 0.85685 0.85685 0.42945 1.00000
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