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Ho4PCl6

Alexandria ALEX

Alex-ID: agm012909655 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ho4PCl6
Alex-ID
agm012909655
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
657.61
ų
Cell a
3.8877
Å
Cell b
12.7453
Å
Cell c
13.2716
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4PCl6
Ho
8.00 · 36.4%
P
2.00 · 9.1%
Cl
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3250
eV/atom
Corrected total energy
-113.6441
eV
Raw total energy
-113.6441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_139_spg55

Decomposition

Ho4PCl6

Computed at

2025-03-12 23:16:39

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: agm012909655).

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 agm012909655
data_agm012909655
_cell_length_a     3.88773
_cell_length_b     12.74534
_cell_length_c     13.27160
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       657.61440
_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 0.00000 0.87227 0.65422 1.00000
  Ho2 Ho 0.00000 0.12773 0.34578 1.00000
  Ho3 Ho 0.00000 0.62773 0.15422 1.00000
  Ho4 Ho 0.00000 0.37227 0.84578 1.00000
  Ho5 Ho 0.50000 0.88790 0.41447 1.00000
  Ho6 Ho 0.50000 0.11210 0.58553 1.00000
  Ho7 Ho 0.50000 0.61210 0.91447 1.00000
  Ho8 Ho 0.50000 0.38790 0.08553 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.98060 0.75421 1.00000
  Cl2 Cl 0.50000 0.01940 0.24579 1.00000
  Cl3 Cl 0.50000 0.51940 0.25421 1.00000
  Cl4 Cl 0.50000 0.48060 0.74579 1.00000
  Cl5 Cl 0.50000 0.74622 0.57584 1.00000
  Cl6 Cl 0.50000 0.25378 0.42416 1.00000
  Cl7 Cl 0.50000 0.75378 0.07584 1.00000
  Cl8 Cl 0.50000 0.24622 0.92416 1.00000
  Cl9 Cl 0.00000 0.73805 0.82084 1.00000
  Cl10 Cl 0.00000 0.26195 0.17916 1.00000
  Cl11 Cl 0.00000 0.76195 0.32084 1.00000
  Cl12 Cl 0.00000 0.23805 0.67916 1.00000
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