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RbPm2AsO5

Alexandria ALEX

Alex-ID: agm005175697 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
RbPm2AsO5
Alex-ID
agm005175697
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
283.85
ų
Cell a
6.8444
Å
Cell b
6.8444
Å
Cell c
7.7547
Å
α angle
116.19
°
β angle
116.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPm2AsO5
Rb
2.00 · 11.1%
Pm
4.00 · 22.2%
As
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3149
eV/atom
Formation energy
-2.6655
eV/atom
Corrected total energy
-127.7980
eV
Raw total energy
-120.7751
eV

Electronic Structure

Indirect band gap
1.2497
eV
Direct band gap
1.5062
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Rb3Pm(AsO3)2 PmAsO3 Pm2O3

Computed at

2023-01-17 06:22:58.169471

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: agm005175697).

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 agm005175697
data_agm005175697
_cell_length_a     6.84444
_cell_length_b     6.84444
_cell_length_c     7.75472
_cell_angle_alpha  116.18736
_cell_angle_beta   116.18736
_cell_angle_gamma  90.00000
_cell_volume       283.84560
_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
  Rb1 Rb 0.25000 0.25000 0.50000 1.00000
  Rb2 Rb 0.75000 0.75000 0.50000 1.00000
  Pm1 Pm 0.17886 0.32114 0.00000 1.00000
  Pm2 Pm 0.67886 0.17886 1.00000 1.00000
  Pm3 Pm 0.32114 0.82114 0.00000 1.00000
  Pm4 Pm 0.82114 0.67886 0.00000 1.00000
  As1 As 0.25000 0.75000 0.50000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  O1 O 0.98607 0.48607 0.24586 1.00000
  O2 O 0.74021 0.24021 0.75414 1.00000
  O3 O 0.01393 0.51393 0.75414 1.00000
  O4 O 0.24021 0.01393 0.75414 1.00000
  O5 O 0.51393 0.74021 0.75414 1.00000
  O6 O 0.75979 0.98607 0.24586 1.00000
  O7 O 0.48607 0.25979 0.24586 1.00000
  O8 O 0.25979 0.75979 0.24586 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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