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Ho2Tm5Th4

Alexandria ALEX

Alex-ID: agm005653472 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Tm5Th4
Alex-ID
agm005653472
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.87
ų
Cell a
3.5506
Å
Cell b
9.2873
Å
Cell c
11.7755
Å
α angle
106.94
°
β angle
81.31
°
γ angle
112.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Tm5Th4
Ho
2.00 · 18.2%
Tm
5.00 · 45.5%
Th
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
0.0242
eV/atom
Corrected total energy
-60.9374
eV
Raw total energy
-60.9374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_541_spg12

Decomposition

Ho2Th Tm2Th HoTh

Computed at

2023-06-24 07:10:42.578344

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: agm005653472).

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 agm005653472
data_agm005653472
_cell_length_a     3.55056
_cell_length_b     9.28733
_cell_length_c     11.77548
_cell_angle_alpha  106.94459
_cell_angle_beta   81.30575
_cell_angle_gamma  112.48158
_cell_volume       342.86688
_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 0.86905 0.27893 0.81912 1.00000
  Ho2 Ho 0.13095 0.72107 0.18088 1.00000
  Tm1 Tm 0.95878 0.09519 0.27327 1.00000
  Tm2 Tm 0.04122 0.90481 0.72673 1.00000
  Tm3 Tm 0.58766 0.81485 0.45564 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Tm5 Tm 0.41234 0.18515 0.54436 1.00000
  Th1 Th 0.77091 0.45250 0.36441 1.00000
  Th2 Th 0.31672 0.36248 0.09161 1.00000
  Th3 Th 0.22909 0.54750 0.63559 1.00000
  Th4 Th 0.68328 0.63752 0.90839 1.00000
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