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Ho7Tm4Sc

Alexandria ALEX

Alex-ID: agm003668055 · Space group: C2/m (#12)

Basic Information

Formula
Ho7Tm4Sc
Alex-ID
agm003668055
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.63
ų
Cell a
5.7239
Å
Cell b
11.5012
Å
Cell c
6.5638
Å
α angle
83.51
°
β angle
64.15
°
γ angle
75.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho7Tm4Sc
Ho
7.00 · 58.3%
Tm
4.00 · 33.3%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3019
eV/atom
Formation energy
0.2973
eV/atom
Corrected total energy
-52.6995
eV
Raw total energy
-52.6995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
19.8116
Total magnetisation
0.6754
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Ho7Tm2 HoTm2 Sc

Computed at

2022-04-20 14:39:24.086268

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: agm003668055).

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 agm003668055
data_agm003668055
_cell_length_a     5.72388
_cell_length_b     11.50119
_cell_length_c     6.56382
_cell_angle_alpha  83.50810
_cell_angle_beta   64.14994
_cell_angle_gamma  75.59121
_cell_volume       376.63112
_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 0.79240 0.92604 0.48915 1.00000
  Ho2 Ho 0.20760 0.07396 0.51085 1.00000
  Ho3 Ho 0.06966 0.69475 0.16592 1.00000
  Ho4 Ho 0.93034 0.30525 0.83408 1.00000
  Ho5 Ho 0.36601 0.49567 0.77230 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Ho7 Ho 0.63399 0.50433 0.22770 1.00000
  Tm1 Tm 0.63931 0.22562 0.49576 1.00000
  Tm2 Tm 0.36069 0.77438 0.50424 1.00000
  Tm3 Tm 0.77190 0.67522 0.78099 1.00000
  Tm4 Tm 0.22810 0.32478 0.21901 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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