Pa(AsO3)3

Alexandria ALEX

Alex-ID: agm005997864 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Pa(AsO3)3

Alex-ID

agm005997864

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

480.23

Å³

Cell a

7.8343

Cell b

8.3285

Cell c

9.3399

α angle

70.03

β angle

65.20

γ angle

61.94

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pa(AsO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0491

eV/atom

Formation energy

-2.2624

eV/atom

Corrected total energy

-194.9651

Raw total energy

-182.3239

Electronic Structure

Indirect band gap

2.3505

Direct band gap

2.3566

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_33_spg9

Decomposition

AsO2 PaAsO5

Computed at

2023-08-10 09:47:06.321355

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: agm005997864).

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 agm005997864
data_agm005997864
_cell_length_a     7.83428
_cell_length_b     8.32849
_cell_length_c     9.33986
_cell_angle_alpha  70.02870
_cell_angle_beta   65.20326
_cell_angle_gamma  61.94429
_cell_volume       480.22574
_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
  Pa1 Pa 0.03701 0.47849 0.01303 1.00000
  Pa2 Pa 0.47147 0.97849 0.51303 1.00000
  As1 As 0.85071 0.51894 0.67000 1.00000
  As2 As 0.96034 0.01894 0.17000 1.00000
  As3 As 0.96145 0.97924 0.83334 1.00000
  As4 As 0.22597 0.47924 0.33334 1.00000
  As5 As 0.55374 0.24103 0.72349 1.00000
  As6 As 0.48174 0.74103 0.22349 1.00000
  O1 O 0.29546 0.24691 0.39019 1.00000
  O2 O 0.06744 0.74691 0.89019 1.00000
  O3 O 0.35812 0.31789 0.89271 1.00000
  O4 O 0.43128 0.81789 0.39271 1.00000
  O5 O 0.14355 0.03812 0.67376 1.00000
  O6 O 0.14458 0.53812 0.17376 1.00000
  O7 O 0.74325 0.64534 0.14957 1.00000
  O8 O 0.46184 0.14534 0.64957 1.00000
  O9 O 0.71799 0.02991 0.32310 1.00000
  O10 O 0.92900 0.52991 0.82310 1.00000
  O11 O 0.65162 0.74140 0.64466 1.00000
  O12 O 0.96232 0.24140 0.14466 1.00000
  O13 O 0.44343 0.52430 0.28622 1.00000
  O14 O 0.74606 0.02430 0.78622 1.00000
  O15 O 0.65049 0.39251 0.59385 1.00000
  O16 O 0.36315 0.89251 0.09385 1.00000
  O17 O 0.86492 0.10343 0.98393 1.00000
  O18 O 0.04772 0.60343 0.48393 1.00000

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