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Ho(PO3)4

Alexandria ALEX

Alex-ID: agm012887271 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ho(PO3)4
Alex-ID
agm012887271
Elements
3
Sites
34
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
464.86
ų
Cell a
8.8555
Å
Cell b
8.8555
Å
Cell c
8.3401
Å
α angle
62.19
°
β angle
62.19
°
γ angle
96.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(PO3)4
Ho
2.00 · 5.9%
P
8.00 · 23.5%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-2.7767
eV/atom
Corrected total energy
-265.8407
eV
Raw total energy
-248.9857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0375
eV
DOS at Fermi level
14.4780
Total magnetisation
2.1992
μB

Additional Information

Prototype ID

AB4C12_69_spg12

Decomposition

HoP5O14 Ho(PO3)3 O2

Computed at

2024-06-24 11:36:02.386987

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: agm012887271).

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 agm012887271
data_agm012887271
_cell_length_a     8.85554
_cell_length_b     8.85554
_cell_length_c     8.34013
_cell_angle_alpha  62.18518
_cell_angle_beta   62.18518
_cell_angle_gamma  96.25868
_cell_volume       464.86459
_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 0.27962 0.72038 0.50000 1.00000
  Ho2 Ho 0.72038 0.27962 0.50000 1.00000
  P1 P 0.23114 0.00591 0.03083 1.00000
  P2 P 0.99409 0.76886 0.96917 1.00000
  P3 P 0.47333 0.24322 0.25563 1.00000
  P4 P 0.76886 0.99409 0.96917 1.00000
  P5 P 0.24322 0.47333 0.25563 1.00000
  P6 P 0.75678 0.52667 0.74437 1.00000
  P7 P 0.00591 0.23114 0.03083 1.00000
  P8 P 0.52667 0.75678 0.74437 1.00000
  O1 O 0.90220 0.90220 0.87649 1.00000
  O2 O 0.84475 0.58782 0.19153 1.00000
  O3 O 0.09780 0.09780 0.12351 1.00000
  O4 O 0.66857 0.66857 0.77599 1.00000
  O5 O 0.24126 0.87197 0.21530 1.00000
  O6 O 0.04106 0.39075 0.34759 1.00000
  O7 O 0.34817 0.65183 0.00000 1.00000
  O8 O 0.12803 0.75874 0.78470 1.00000
  O9 O 0.95894 0.60925 0.65241 1.00000
  O10 O 0.15525 0.41218 0.80847 1.00000
  O11 O 0.33143 0.33143 0.22401 1.00000
  O12 O 0.28893 0.52793 0.37744 1.00000
  O13 O 0.75874 0.12803 0.78470 1.00000
  O14 O 0.65183 0.34817 0.00000 1.00000
  O15 O 0.52793 0.28893 0.37744 1.00000
  O16 O 0.88989 0.11011 0.00000 1.00000
  O17 O 0.71107 0.47207 0.62256 1.00000
  O18 O 0.58782 0.84475 0.19153 1.00000
  O19 O 0.11011 0.88989 0.00000 1.00000
  O20 O 0.60925 0.95894 0.65241 1.00000
  O21 O 0.41218 0.15525 0.80847 1.00000
  O22 O 0.39075 0.04106 0.34759 1.00000
  O23 O 0.87197 0.24126 0.21530 1.00000
  O24 O 0.47207 0.71107 0.62256 1.00000
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