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HEAS Data Platform · Materials Science Database

PmAlAsO5

Alexandria ALEX

Alex-ID: agm005065982 · Space group: C2/c (#15)

Basic Information

Formula
PmAlAsO5
Alex-ID
agm005065982
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
202.88
ų
Cell a
5.5831
Å
Cell b
5.5831
Å
Cell c
7.4943
Å
α angle
107.20
°
β angle
107.20
°
γ angle
101.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAlAsO5
Pm
2.00 · 12.5%
Al
2.00 · 12.5%
As
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2601
eV/atom
Formation energy
-2.7511
eV/atom
Corrected total energy
-119.8917
eV
Raw total energy
-112.8687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0941
eV
DOS at Fermi level
2.9725
Total magnetisation
1.7838
μB

Additional Information

Prototype ID

ABCD5_45_spg9

Decomposition

Pm3Al5O12 PmAsO4 Al2O3 As

Computed at

2022-07-12 22:18:06.600486

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: agm005065982).

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 agm005065982
data_agm005065982
_cell_length_a     5.58310
_cell_length_b     5.58310
_cell_length_c     7.49433
_cell_angle_alpha  107.20326
_cell_angle_beta   107.20326
_cell_angle_gamma  101.10984
_cell_volume       202.87536
_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
  Pm1 Pm 0.31558 0.68442 0.25000 1.00000
  Pm2 Pm 0.68442 0.31558 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  As1 As 0.70122 0.29878 0.25000 1.00000
  As2 As 0.29878 0.70122 0.75000 1.00000
  O1 O 0.04845 0.95155 0.25000 1.00000
  O2 O 0.95155 0.04845 0.75000 1.00000
  O3 O 0.89644 0.31725 0.07640 1.00000
  O4 O 0.10356 0.68275 0.92360 1.00000
  O5 O 0.68275 0.10356 0.42360 1.00000
  O6 O 0.31725 0.89644 0.57640 1.00000
  O7 O 0.75674 0.63211 0.40347 1.00000
  O8 O 0.24326 0.36789 0.59653 1.00000
  O9 O 0.36789 0.24326 0.09653 1.00000
  O10 O 0.63211 0.75674 0.90347 1.00000
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