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Pr2Ho4Sb3H2

Alexandria ALEX

Alex-ID: agm006303418 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Ho4Sb3H2
Alex-ID
agm006303418
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
272.89
ų
Cell a
12.8317
Å
Cell b
12.8317
Å
Cell c
12.8317
Å
α angle
158.93
°
β angle
158.93
°
γ angle
29.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ho4Sb3H2
Pr
2.00 · 18.2%
Ho
4.00 · 36.4%
Sb
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1232
eV/atom
Formation energy
-0.7684
eV/atom
Corrected total energy
-55.1811
eV
Raw total energy
-55.1811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9211
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3D4_69_spg139

Decomposition

Ho5Sb3 HoH2 Pr5Sb3

Computed at

2024-02-20 22:13:32

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: agm006303418).

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 agm006303418
data_agm006303418
_cell_length_a     12.83175
_cell_length_b     12.83175
_cell_length_c     12.83175
_cell_angle_alpha  158.93084
_cell_angle_beta   158.93084
_cell_angle_gamma  29.96917
_cell_volume       272.88648
_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
  Pr1 Pr 0.30204 0.30204 0.00000 1.00000
  Pr2 Pr 0.69796 0.69796 0.00000 1.00000
  Ho1 Ho 0.41895 0.91895 0.50000 1.00000
  Ho2 Ho 0.91895 0.41895 0.50000 1.00000
  Ho3 Ho 0.08105 0.58105 0.50000 1.00000
  Ho4 Ho 0.58105 0.08105 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.17020 0.17020 0.00000 1.00000
  Sb3 Sb 0.82980 0.82980 0.00000 1.00000
  H1 H 0.40310 0.40310 0.00000 1.00000
  H2 H 0.59690 0.59690 0.00000 1.00000
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