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Ho7Tm12Sc

Alexandria ALEX

Alex-ID: agm005778775 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ho7Tm12Sc
Alex-ID
agm005778775
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
637.12
ų
Cell a
6.5488
Å
Cell b
10.8215
Å
Cell c
10.8215
Å
α angle
63.96
°
β angle
78.36
°
γ angle
101.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho7Tm12Sc
Ho
7.00 · 35.0%
Tm
12.00 · 60.0%
Sc
1.00 · 5.0%

Energy & Stability

Energy above hull
0.3361
eV/atom
Formation energy
0.3287
eV/atom
Corrected total energy
-85.4658
eV
Raw total energy
-85.4658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
26.9763
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB7C12_97_spg148

Decomposition

Ho7Tm2 HoTm2 Sc

Computed at

2023-07-16 08:47:03.286171

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: agm005778775).

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 agm005778775
data_agm005778775
_cell_length_a     6.54877
_cell_length_b     10.82149
_cell_length_c     10.82148
_cell_angle_alpha  63.96233
_cell_angle_beta   78.36236
_cell_angle_gamma  101.63771
_cell_volume       637.12209
_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 0.80995 0.16658 0.13251 1.00000
  Ho2 Ho 0.05754 0.86749 0.29909 1.00000
  Ho3 Ho 0.35663 0.29909 0.83342 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.64337 0.70091 0.16658 1.00000
  Ho6 Ho 0.94246 0.13251 0.70091 1.00000
  Ho7 Ho 0.19005 0.83342 0.86749 1.00000
  Tm1 Tm 0.73625 0.48142 0.06337 1.00000
  Tm2 Tm 0.20039 0.93663 0.54479 1.00000
  Tm3 Tm 0.29826 0.21224 0.21208 1.00000
  Tm4 Tm 0.48966 0.78792 0.42432 1.00000
  Tm5 Tm 0.74518 0.54479 0.51858 1.00000
  Tm6 Tm 0.91398 0.42432 0.78777 1.00000
  Tm7 Tm 0.08602 0.57568 0.21224 1.00000
  Tm8 Tm 0.25482 0.45521 0.48142 1.00000
  Tm9 Tm 0.51034 0.21208 0.57568 1.00000
  Tm10 Tm 0.70174 0.78776 0.78792 1.00000
  Tm11 Tm 0.79961 0.06337 0.45521 1.00000
  Tm12 Tm 0.26375 0.51858 0.93663 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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