Navigation

HEAS Data Platform · Materials Science Database

Cs3PmPa2O9

Alexandria ALEX

Alex-ID: agm004674331 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Cs3PmPa2O9
Alex-ID
agm004674331
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
276.86
ų
Cell a
6.3965
Å
Cell b
6.3965
Å
Cell c
7.8133
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3PmPa2O9
Cs
3.00 · 20.0%
Pm
1.00 · 6.7%
Pa
2.00 · 13.3%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0946
eV/atom
Formation energy
-3.0930
eV/atom
Corrected total energy
-117.3357
eV
Raw total energy
-111.0151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
13.7044
Total magnetisation
2.0598
μB

Additional Information

Prototype ID

AB2C3D9_0_spg164

Decomposition

Cs2PaO4 PmPaO4 Cs2O3 Pm2O3

Computed at

2022-07-01 06:35:17.277250

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: agm004674331).

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 agm004674331
data_agm004674331
_cell_length_a     6.39653
_cell_length_b     6.39653
_cell_length_c     7.81330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       276.85644
_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
  Cs1 Cs 0.33333 0.66667 0.66390 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.66667 0.33333 0.33610 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.33333 0.66667 0.16554 1.00000
  Pa2 Pa 0.66667 0.33333 0.83446 1.00000
  O1 O 0.82417 0.17583 0.67805 1.00000
  O2 O 0.82417 0.64833 0.67805 1.00000
  O3 O 0.35167 0.17583 0.67805 1.00000
  O4 O 0.64833 0.82417 0.32195 1.00000
  O5 O 0.17583 0.35167 0.32195 1.00000
  O6 O 0.17583 0.82417 0.32195 1.00000
  O7 O 0.50000 0.00000 0.00000 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
Get direct link