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Li(Ho2Sb)4

Alexandria ALEX

Alex-ID: agm097905017 · Space group: Amm2 (#38)

Basic Information

Formula
Li(Ho2Sb)4
Alex-ID
agm097905017
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
357.45
ų
Cell a
4.3830
Å
Cell b
9.0431
Å
Cell c
10.0884
Å
α angle
116.63
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ho2Sb)4
Li
1.00 · 7.7%
Ho
8.00 · 61.5%
Sb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1576
eV/atom
Formation energy
-0.5906
eV/atom
Corrected total energy
-62.7099
eV
Raw total energy
-62.7099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

Ho5Sb3 LiHoSb Ho

Computed at

2025-06-16 14:57:32

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: agm097905017).

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 agm097905017
data_agm097905017
_cell_length_a     4.38298
_cell_length_b     9.04314
_cell_length_c     10.08836
_cell_angle_alpha  116.62715
_cell_angle_beta   89.98983
_cell_angle_gamma  90.00039
_cell_volume       357.45221
_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
  Li1 Li 0.73129 0.97022 0.94033 1.00000
  Ho1 Ho 0.23081 0.20880 0.41781 1.00000
  Ho2 Ho 0.23070 0.10408 0.78102 1.00000
  Ho3 Ho 0.23074 0.69010 0.37973 1.00000
  Ho4 Ho 0.23070 0.67703 0.78110 1.00000
  Ho5 Ho 0.73065 0.33090 0.12582 1.00000
  Ho6 Ho 0.73069 0.37754 0.75522 1.00000
  Ho7 Ho 0.73065 0.79496 0.12595 1.00000
  Ho8 Ho 0.73065 0.82137 0.64287 1.00000
  Sb1 Sb 0.23096 0.04258 0.08531 1.00000
  Sb2 Sb 0.73076 0.00590 0.47148 1.00000
  Sb3 Sb 0.23064 0.51103 0.02199 1.00000
  Sb4 Sb 0.73077 0.46548 0.47138 1.00000
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