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Ho2PaSb3

Alexandria ALEX

Alex-ID: agm033678941 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho2PaSb3
Alex-ID
agm033678941
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
176.73
ų
Cell a
9.7494
Å
Cell b
9.7494
Å
Cell c
9.7494
Å
α angle
154.09
°
β angle
154.09
°
γ angle
36.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2PaSb3
Ho
2.00 · 33.3%
Pa
1.00 · 16.7%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.8833
eV/atom
Corrected total energy
-36.3227
eV
Raw total energy
-36.3227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
5.7709
Total magnetisation
0.8667
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Pa3Sb Pa3Sb4 HoSb

Computed at

2025-04-13 17:25:59

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: agm033678941).

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 agm033678941
data_agm033678941
_cell_length_a     9.74942
_cell_length_b     9.74942
_cell_length_c     9.74942
_cell_angle_alpha  154.08692
_cell_angle_beta   154.08692
_cell_angle_gamma  36.97328
_cell_volume       176.72758
_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 0.66801 0.66801 0.00000 1.00000
  Ho2 Ho 0.33199 0.33199 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.83342 0.83342 0.00000 1.00000
  Sb3 Sb 0.16658 0.16658 0.00000 1.00000
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