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HoTm3

Alexandria ALEX

Alex-ID: agm050474909 · Space group: C2/m (#12)

Basic Information

Formula
HoTm3
Alex-ID
agm050474909
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.53
ų
Cell a
6.0771
Å
Cell b
6.0771
Å
Cell c
11.2751
Å
α angle
89.99
°
β angle
90.01
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm3
Ho
3.00 · 25.0%
Tm
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
0.0083
eV/atom
Corrected total energy
-53.8791
eV
Raw total energy
-53.8791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
16.6904
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3_5521_spg12

Decomposition

HoTm2 HoTm5

Computed at

2025-02-26 20:24:46

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: agm050474909).

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 agm050474909
data_agm050474909
_cell_length_a     6.07708
_cell_length_b     6.07708
_cell_length_c     11.27508
_cell_angle_alpha  89.98643
_cell_angle_beta   90.01357
_cell_angle_gamma  59.97658
_cell_volume       360.52698
_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 0.66610 0.33390 0.24980 1.00000
  Ho2 Ho 0.33390 0.66610 0.75020 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.66700 0.66700 0.00000 1.00000
  Tm2 Tm 0.33354 0.00002 0.24978 1.00000
  Tm3 Tm 0.33300 0.33300 0.00000 1.00000
  Tm4 Tm 0.99998 0.66646 0.24978 1.00000
  Tm5 Tm 0.66646 0.99998 0.75022 1.00000
  Tm6 Tm 0.00000 0.00000 0.00000 1.00000
  Tm7 Tm 0.66703 0.66703 0.50000 1.00000
  Tm8 Tm 0.33297 0.33297 0.50000 1.00000
  Tm9 Tm 0.00002 0.33354 0.75022 1.00000
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