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Ho5(Tm6Th)2

Alexandria ALEX

Alex-ID: agm003372811 · Space group: C2/m (#12)

Basic Information

Formula
Ho5(Tm6Th)2
Alex-ID
agm003372811
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
600.15
ų
Cell a
11.6781
Å
Cell b
8.3700
Å
Cell c
8.9132
Å
α angle
78.64
°
β angle
90.00
°
γ angle
134.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5(Tm6Th)2
Ho
5.00 · 26.3%
Tm
12.00 · 63.2%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1876
eV/atom
Formation energy
0.1760
eV/atom
Corrected total energy
-88.0515
eV
Raw total energy
-88.0515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.7695
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_113_spg12

Decomposition

HoTm5 Ho2Th Tm2Th

Computed at

2022-02-06 22:41:49.388725

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: agm003372811).

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 agm003372811
data_agm003372811
_cell_length_a     11.67810
_cell_length_b     8.36997
_cell_length_c     8.91323
_cell_angle_alpha  78.64007
_cell_angle_beta   90.00000
_cell_angle_gamma  134.23627
_cell_volume       600.15415
_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 0.27137 0.54275 0.50193 1.00000
  Ho2 Ho 0.26447 0.52894 0.10214 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.73553 0.47106 0.89786 1.00000
  Ho5 Ho 0.72863 0.45725 0.49807 1.00000
  Tm1 Tm 0.91382 0.82763 0.16731 1.00000
  Tm2 Tm 0.07074 0.58813 0.79504 1.00000
  Tm3 Tm 0.51739 0.58813 0.79504 1.00000
  Tm4 Tm 0.15292 0.81590 0.38883 1.00000
  Tm5 Tm 0.66298 0.81590 0.38883 1.00000
  Tm6 Tm 0.46720 0.93441 0.72797 1.00000
  Tm7 Tm 0.53280 0.06559 0.27203 1.00000
  Tm8 Tm 0.84708 0.18410 0.61117 1.00000
  Tm9 Tm 0.33702 0.18410 0.61117 1.00000
  Tm10 Tm 0.92926 0.41187 0.20496 1.00000
  Tm11 Tm 0.48261 0.41187 0.20496 1.00000
  Tm12 Tm 0.08618 0.17237 0.83269 1.00000
  Th1 Th 0.70918 0.00000 1.00000 1.00000
  Th2 Th 0.29082 1.00000 0.00000 1.00000
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