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Ho3Tm9(FeSb2)2

Alexandria ALEX

Alex-ID: agm016504789 · Space group: Pm (#6)

Basic Information

Formula
Ho3Tm9(FeSb2)2
Alex-ID
agm016504789
Elements
4
Sites
18
Space group
Pm (#6)
Crystal system
monoclinic
Volume
467.87
ų
Cell a
8.1060
Å
Cell b
4.0988
Å
Cell c
14.0820
Å
α angle
90.00
°
β angle
90.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tm9(FeSb2)2
Ho
3.00 · 16.7%
Tm
9.00 · 50.0%
Fe
2.00 · 11.1%
Sb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.5496
eV/atom
Corrected total energy
-97.2864
eV
Raw total energy
-97.2864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
13.3263
Total magnetisation
0.9722
μB

Additional Information

Prototype ID

A2B3C4D9_9_spg6

Decomposition

Ho3Tm9(FeSb2)2

Computed at

2024-12-10 18:03:47

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: agm016504789).

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 agm016504789
data_agm016504789
_cell_length_a     8.10599
_cell_length_b     4.09878
_cell_length_c     14.08196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.07689
_cell_angle_gamma  90.00000
_cell_volume       467.86857
_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 0.26527 0.50000 0.50007 1.00000
  Ho2 Ho 0.76573 0.50000 0.00011 1.00000
  Ho3 Ho 0.61685 0.50000 0.61695 1.00000
  Tm1 Tm 0.11749 0.50000 0.11765 1.00000
  Tm2 Tm 0.11665 0.50000 0.88326 1.00000
  Tm3 Tm 0.61846 0.50000 0.38175 1.00000
  Tm4 Tm 0.89411 0.00000 0.49980 1.00000
  Tm5 Tm 0.39217 0.00000 0.00030 1.00000
  Tm6 Tm 0.80193 0.00000 0.80263 1.00000
  Tm7 Tm 0.30330 0.00000 0.30293 1.00000
  Tm8 Tm 0.30111 0.00000 0.69883 1.00000
  Tm9 Tm 0.80278 0.00000 0.19718 1.00000
  Fe1 Fe 0.00368 0.00000 0.00084 1.00000
  Fe2 Fe 0.50289 0.00000 0.49690 1.00000
  Sb1 Sb 0.99999 0.50000 0.66773 1.00000
  Sb2 Sb 0.49946 0.50000 0.16702 1.00000
  Sb3 Sb 0.49849 0.50000 0.83343 1.00000
  Sb4 Sb 0.99985 0.50000 0.33262 1.00000
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