Pr3HoZr4(SiO9)2

Alexandria ALEX

Alex-ID: agm010877533 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Pr3HoZr4(SiO9)2

Alex-ID

agm010877533

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

793.24

Å³

Cell a

5.2588

Cell b

11.7423

Cell c

12.9385

α angle

90.00

β angle

96.86

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr3HoZr4(SiO9)2

6.00 · 10.7%

2.00 · 3.6%

8.00 · 14.3%

4.00 · 7.1%

36.00 · 64.3%

Energy & Stability

Energy above hull

0.0313

eV/atom

Formation energy

-3.7375

eV/atom

Corrected total energy

-515.7346

Raw total energy

-490.4521

Electronic Structure

Indirect band gap

4.3433

Direct band gap

4.3892

DOS at Fermi level

0.0000

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

AB2C3D4E18_0_spg4

Decomposition

Pr14(Si3O13)3 Ho6Si4O17 Ho4Zr3O12 ZrO2

Computed at

2025-04-01 05:10:01

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: agm010877533).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010877533
data_agm010877533
_cell_length_a     5.25882
_cell_length_b     11.74232
_cell_length_c     12.93850
_cell_angle_alpha  90.00000
_cell_angle_beta   96.86180
_cell_angle_gamma  90.00000
_cell_volume       793.23967
_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 0.70527 0.63956 0.06945 1.00000
  Pr2 Pr 0.29473 0.13956 0.93055 1.00000
  Pr3 Pr 0.73833 0.36371 0.58603 1.00000
  Pr4 Pr 0.26167 0.86371 0.41397 1.00000
  Pr5 Pr 0.76034 0.63630 0.41861 1.00000
  Pr6 Pr 0.23966 0.13630 0.58139 1.00000
  Ho1 Ho 0.81719 0.36015 0.92909 1.00000
  Ho2 Ho 0.18281 0.86015 0.07091 1.00000
  Zr1 Zr 0.94580 0.15824 0.14817 1.00000
  Zr2 Zr 0.05420 0.65824 0.85183 1.00000
  Zr3 Zr 0.55241 0.84220 0.85496 1.00000
  Zr4 Zr 0.44759 0.34220 0.14504 1.00000
  Zr5 Zr 0.59435 0.16061 0.36191 1.00000
  Zr6 Zr 0.40565 0.66061 0.63809 1.00000
  Zr7 Zr 0.90600 0.84398 0.63735 1.00000
  Zr8 Zr 0.09400 0.34398 0.36265 1.00000
  Si1 Si 0.30809 0.40188 0.75651 1.00000
  Si2 Si 0.69191 0.90188 0.24349 1.00000
  Si3 Si 0.18377 0.59901 0.24531 1.00000
  Si4 Si 0.81623 0.09901 0.75469 1.00000
  O1 O 0.75692 0.16153 0.86294 1.00000
  O2 O 0.24308 0.66153 0.13706 1.00000
  O3 O 0.79340 0.84244 0.14156 1.00000
  O4 O 0.20660 0.34244 0.85844 1.00000
  O5 O 0.92469 0.21651 0.45051 1.00000
  O6 O 0.07531 0.71651 0.54949 1.00000
  O7 O 0.57511 0.78686 0.54912 1.00000
  O8 O 0.42489 0.28686 0.45088 1.00000
  O9 O 0.07504 0.04177 0.06089 1.00000
  O10 O 0.92496 0.54177 0.93911 1.00000
  O11 O 0.41280 0.94789 0.94959 1.00000
  O12 O 0.58720 0.44789 0.05041 1.00000
  O13 O 0.62275 0.39911 0.76597 1.00000
  O14 O 0.37725 0.89911 0.23403 1.00000
  O15 O 0.87040 0.59247 0.24609 1.00000
  O16 O 0.12960 0.09247 0.75391 1.00000
  O17 O 0.77660 0.04219 0.25471 1.00000
  O18 O 0.22340 0.54219 0.74529 1.00000
  O19 O 0.71935 0.96004 0.74799 1.00000
  O20 O 0.28065 0.46004 0.25201 1.00000
  O21 O 0.61745 0.21420 0.05975 1.00000
  O22 O 0.38255 0.71420 0.94025 1.00000
  O23 O 0.88589 0.78439 0.94278 1.00000
  O24 O 0.11411 0.28439 0.05722 1.00000
  O25 O 0.44250 0.04386 0.44235 1.00000
  O26 O 0.55750 0.54386 0.55765 1.00000
  O27 O 0.05364 0.95672 0.55183 1.00000
  O28 O 0.94636 0.45672 0.44817 1.00000
  O29 O 0.68491 0.16434 0.64960 1.00000
  O30 O 0.31509 0.66434 0.35040 1.00000
  O31 O 0.81112 0.83684 0.35112 1.00000
  O32 O 0.18888 0.33684 0.64888 1.00000
  O33 O 0.77123 0.29006 0.25458 1.00000
  O34 O 0.22877 0.79006 0.74542 1.00000
  O35 O 0.72849 0.71314 0.74590 1.00000
  O36 O 0.27151 0.21314 0.25410 1.00000

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