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Ho3Tm3FeSb2

Alexandria ALEX

Alex-ID: agm034747746 · Space group: P-62m (#189)

Basic Information

Formula
Ho3Tm3FeSb2
Alex-ID
agm034747746
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
235.42
ų
Cell a
8.1209
Å
Cell b
8.1209
Å
Cell c
4.1213
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tm3FeSb2
Ho
3.00 · 33.3%
Tm
3.00 · 33.3%
Fe
1.00 · 11.1%
Sb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5756
eV/atom
Corrected total energy
-49.0376
eV
Raw total energy
-49.0376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.6974
Total magnetisation
0.5584
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Tm6FeSb2 Ho5Sb3 HoTm5 TmFe2

Computed at

2024-12-26 12:19:16

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: agm034747746).

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 agm034747746
data_agm034747746
_cell_length_a     8.12086
_cell_length_b     8.12086
_cell_length_c     4.12127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98408
_cell_volume       235.41538
_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 0.39498 0.99942 0.00000 1.00000
  Ho2 Ho 0.60381 0.60381 0.00000 1.00000
  Ho3 Ho 0.99942 0.39498 0.00000 1.00000
  Tm1 Tm 0.76647 0.99945 0.50000 1.00000
  Tm2 Tm 0.23273 0.23273 0.50000 1.00000
  Tm3 Tm 0.99945 0.76647 0.50000 1.00000
  Fe1 Fe 0.99979 0.99979 0.00000 1.00000
  Sb1 Sb 0.66616 0.33275 0.50000 1.00000
  Sb2 Sb 0.33275 0.66616 0.50000 1.00000
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