Navigation

HEAS Data Platform · Materials Science Database

HoPa4O10

Alexandria ALEX

Alex-ID: agm005995370 · Space group: R-3m (#166)

Basic Information

Formula
HoPa4O10
Alex-ID
agm005995370
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.62
ų
Cell a
3.8638
Å
Cell b
3.8638
Å
Cell c
15.7534
Å
α angle
82.96
°
β angle
82.96
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPa4O10
Ho
1.00 · 6.7%
Pa
4.00 · 26.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-4.0971
eV/atom
Corrected total energy
-153.6115
eV
Raw total energy
-146.5886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2719
Total magnetisation
2.3044
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

HoPa3O8 PaO2

Computed at

2023-08-08 10:12:34.885904

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: agm005995370).

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 agm005995370
data_agm005995370
_cell_length_a     3.86381
_cell_length_b     3.86381
_cell_length_c     15.75340
_cell_angle_alpha  82.95584
_cell_angle_beta   82.95584
_cell_angle_gamma  59.99999
_cell_volume       201.62226
_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 0.00000 0.00000 1.00000
  Pa1 Pa 0.39818 0.39818 0.80547 1.00000
  Pa2 Pa 0.79963 0.79963 0.60112 1.00000
  Pa3 Pa 0.20037 0.20037 0.39888 1.00000
  Pa4 Pa 0.60182 0.60182 0.19453 1.00000
  O1 O 0.94920 0.94920 0.15241 1.00000
  O2 O 0.14972 0.14972 0.55085 1.00000
  O3 O 0.55039 0.55039 0.34883 1.00000
  O4 O 0.35160 0.35160 0.94521 1.00000
  O5 O 0.74933 0.74933 0.75201 1.00000
  O6 O 0.64840 0.64840 0.05479 1.00000
  O7 O 0.85028 0.85028 0.44915 1.00000
  O8 O 0.25067 0.25067 0.24799 1.00000
  O9 O 0.05080 0.05080 0.84759 1.00000
  O10 O 0.44961 0.44961 0.65117 1.00000
Get direct link