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Ho3TmSc6

Alexandria ALEX

Alex-ID: agm006019243 · Space group: R3 (#146)

Basic Information

Formula
Ho3TmSc6
Alex-ID
agm006019243
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
276.85
ų
Cell a
9.2091
Å
Cell b
9.2091
Å
Cell c
6.5175
Å
α angle
45.05
°
β angle
45.05
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3TmSc6
Ho
3.00 · 30.0%
Tm
1.00 · 10.0%
Sc
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4027
eV/atom
Formation energy
0.4011
eV/atom
Corrected total energy
-52.1851
eV
Raw total energy
-52.1851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
21.7073
Total magnetisation
0.0502
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

Ho7Tm2 HoTm2 Sc

Computed at

2023-09-21 12:26:36

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: agm006019243).

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 agm006019243
data_agm006019243
_cell_length_a     9.20913
_cell_length_b     9.20912
_cell_length_c     6.51748
_cell_angle_alpha  45.04963
_cell_angle_beta   45.04965
_cell_angle_gamma  60.00000
_cell_volume       276.84580
_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 0.35427 0.35427 0.93719 1.00000
  Ho2 Ho 0.60259 0.60259 0.19225 1.00000
  Ho3 Ho 0.10268 0.10268 0.69196 1.00000
  Tm1 Tm 0.85409 0.85409 0.43774 1.00000
  Sc1 Sc 0.93227 0.59722 0.20683 1.00000
  Sc2 Sc 0.26368 0.93227 0.20683 1.00000
  Sc3 Sc 0.59722 0.26368 0.20683 1.00000
  Sc4 Sc 0.09522 0.43325 0.70679 1.00000
  Sc5 Sc 0.76475 0.09522 0.70679 1.00000
  Sc6 Sc 0.43325 0.76475 0.70679 1.00000
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