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Ho5Tm2Th

Alexandria ALEX

Alex-ID: agm005860751 · Space group: P2_1/m (#11)

Basic Information

Formula
Ho5Tm2Th
Alex-ID
agm005860751
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
527.09
ų
Cell a
7.0322
Å
Cell b
14.4491
Å
Cell c
9.8990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Tm2Th
Ho
10.00 · 62.5%
Tm
4.00 · 25.0%
Th
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2762
eV/atom
Formation energy
0.2674
eV/atom
Corrected total energy
-74.2378
eV
Raw total energy
-74.2378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
22.9515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1194_spg11

Decomposition

HoTm2 Ho7Tm2 Ho2Th

Computed at

2023-08-25 20:27:28

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: agm005860751).

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 agm005860751
data_agm005860751
_cell_length_a     7.03216
_cell_length_b     14.44909
_cell_length_c     9.89898
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  148.39656
_cell_volume       527.08642
_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 0.25498 0.00128 0.97758 1.00000
  Ho2 Ho 0.25498 0.00128 0.52242 1.00000
  Ho3 Ho 0.36670 0.63546 0.40790 1.00000
  Ho4 Ho 0.36670 0.63546 0.09210 1.00000
  Ho5 Ho 0.48776 0.27725 0.25000 1.00000
  Ho6 Ho 0.51224 0.72275 0.75000 1.00000
  Ho7 Ho 0.63330 0.36454 0.59210 1.00000
  Ho8 Ho 0.63330 0.36454 0.90790 1.00000
  Ho9 Ho 0.74502 0.99872 0.02242 1.00000
  Ho10 Ho 0.74502 0.99872 0.47758 1.00000
  Tm1 Tm 0.85344 0.63282 0.40758 1.00000
  Tm2 Tm 0.85344 0.63282 0.09242 1.00000
  Tm3 Tm 0.14656 0.36718 0.59242 1.00000
  Tm4 Tm 0.14656 0.36718 0.90758 1.00000
  Th1 Th 0.99459 0.71308 0.75000 1.00000
  Th2 Th 0.00541 0.28692 0.25000 1.00000
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